1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole

C21H23F2N3O2S — CID 133445355

IUPAC1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1C1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C21H23F2N3O2S/c1-2-20-24-18-5-3-4-6-19(18)26(20)16-11-13-25(14-12-16)15-7-9-17(10-8-15)29(27,28)21(22)23/h3-10,16,21H,2,11-14H2,1H3
InChIKeyNLTJMSGDRLDRPC-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.44
Rot. Bonds5

About 1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole

1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole (PubChem CID 133445355) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole
PubChem CID133445355
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1C1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C21H23F2N3O2S/c1-2-20-24-18-5-3-4-6-19(18)26(20)16-11-13-25(14-12-16)15-7-9-17(10-8-15)29(27,28)21(22)23/h3-10,16,21H,2,11-14H2,1H3
InChIKeyNLTJMSGDRLDRPC-UHFFFAOYSA-N
XLogP4.44
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pf-05212377
CID 46203710
4-(2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)-2-pyrimidinamine
CID 16747683
(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
CID 11710963
1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole
CID 804705
1-Ethyl-2-methyl-5-(trifluoromethanesulfonyl)-1H-benzimidazole
CID 594620
2-Tert-butyl-1-(oxan-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole
CID 44449322
5-Tert-butylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazole
CID 56659407
1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 89815984
1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-2-[3-(methylsulfonyl)phenyl]-1H-benzimidazole
CID 25208101
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353
2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole
CID 90654968
3-(2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazol-1-yl)propanenitrile
CID 2925354

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole?
The IUPAC name of 1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole (CID 133445355) is 1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole is CCc1nc2ccccc2n1C1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)CC1.
What is the InChIKey of 1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole?
The InChIKey is NLTJMSGDRLDRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-2-20-24-18-5-3-4-6-19(18)26(20)16-11-13-25(14-12-16)15-7-9-17(10-8-15)29(27,28)21(22)23/h3-10,16,21H,2,11-14H2,1H3.
What are the key properties of 1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole?
1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole has a molecular weight of 419.50 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole is sourced from PubChem (CID 133445355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).