2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide

C24H22F2N4O — CID 56563721

IUPAC2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide
SMILESCCc1ccc(CN(Cc2cccnc2)C(=O)c2ccc3nc(C(F)F)[nH]c3c2)cc1
InChIInChI=1S/C24H22F2N4O/c1-2-16-5-7-17(8-6-16)14-30(15-18-4-3-11-27-13-18)24(31)19-9-10-20-21(12-19)29-23(28-20)22(25)26/h3-13,22H,2,14-15H2,1H3,(H,28,29)
InChIKeyROAOEVNFELFSLT-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.30
Rot. Bonds7

About 2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide

2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 56563721) has the molecular formula C24H22F2N4O and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide
PubChem CID56563721
Molecular FormulaC24H22F2N4O
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide
SMILESCCc1ccc(CN(Cc2cccnc2)C(=O)c2ccc3nc(C(F)F)[nH]c3c2)cc1
InChIInChI=1S/C24H22F2N4O/c1-2-16-5-7-17(8-6-16)14-30(15-18-4-3-11-27-13-18)24(31)19-9-10-20-21(12-19)29-23(28-20)22(25)26/h3-13,22H,2,14-15H2,1H3,(H,28,29)
InChIKeyROAOEVNFELFSLT-UHFFFAOYSA-N
XLogP5.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-4-carboxamide
CID 75426702
N-[(4-ethylphenyl)methyl]-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 39738224
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
CID 154862991
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 42248306
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-(difluoromethyl)-N-ethyl-3H-benzimidazole-5-carboxamide
CID 166197234
N-(6-ethyl-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 40694320
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40508187
4-methylsulfanyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 78792775
N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide
CID 47785477
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983295
N-methyl-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 43397556

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide (CID 56563721) is 2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide is CCc1ccc(CN(Cc2cccnc2)C(=O)c2ccc3nc(C(F)F)[nH]c3c2)cc1.
What is the InChIKey of 2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is ROAOEVNFELFSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O/c1-2-16-5-7-17(8-6-16)14-30(15-18-4-3-11-27-13-18)24(31)19-9-10-20-21(12-19)29-23(28-20)22(25)26/h3-13,22H,2,14-15H2,1H3,(H,28,29).
What are the key properties of 2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide?
2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56563721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).