Converting SMILES to chemical name or IUPAC name using rdkit or other python module

As far as I am aware this is not possible using rdkit, and I do not know of any python modules with this ability. If you are ok with using a web service you could use the NCI resolver.

Here is a naive implementation of a function to retrieve an IUPAC identifier from a SMILES string:

import requests


CACTUS = "https://cactus.nci.nih.gov/chemical/structure/{0}/{1}"


def smiles_to_iupac(smiles):
    rep = "iupac_name"
    url = CACTUS.format(smiles, rep)
    response = requests.get(url)
    response.raise_for_status()
    return response.text


print(smiles_to_iupac('c1ccccc1'))
print(smiles_to_iupac('CC(=O)OC1=CC=CC=C1C(=O)O'))

[Out]:
BENZENE
2-acetyloxybenzoic acid

You could easily extend it to convert multiple different formats, although the function isn't exactly fast...

Another solution is to use PubChem. You can use the API with the python package pubchempy. Bear in mind this may return multiple compounds.

import pubchempy


# Use the SMILES you provided
smiles = 'O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1Cc2[nH]cnc2CN1Cc1ccc([N+](=O)[O-])cc1'
compounds = pubchempy.get_compounds(smiles, namespace='smiles')
match = compounds[0]
print(match.iupac_name)

[Out]:
(6S)-5-[(4-nitrophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide

Recently I managed this conversion using pubchempy. Here is the code for trying.

filename = open("inif.txt", "r")

for line in filename :
    event = line
    compounds = pcp.get_compounds(event, namespace='smiles') 
    match = compounds[0]
    print(i,'$$$','the CID is',compounds,'$$$','The IUPAC name is',match.iupac_name,'$$$','for the SMILE',event)
    i+=1```