N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide

C27H25F3N4O2 — CID 168873259

IUPACN-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide
SMILESCC(C)CCNC(=O)c1cccc(-c2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)[nH]c3c2)c1
InChIInChI=1S/C27H25F3N4O2/c1-16(2)12-13-31-24(35)20-5-3-4-18(14-20)19-8-11-22-23(15-19)33-26(32-22)34-25(36)17-6-9-21(10-7-17)27(28,29)30/h3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H2,32,33,34,36)
InChIKeyQWBCMVZYOMLCJN-UHFFFAOYSA-N
MW494.52 g/mol
LogP6.28
Rot. Bonds7

About N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide

N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide (PubChem CID 168873259) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide
PubChem CID168873259
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide
SMILESCC(C)CCNC(=O)c1cccc(-c2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)[nH]c3c2)c1
InChIInChI=1S/C27H25F3N4O2/c1-16(2)12-13-31-24(35)20-5-3-4-18(14-20)19-8-11-22-23(15-19)33-26(32-22)34-25(36)17-6-9-21(10-7-17)27(28,29)30/h3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H2,32,33,34,36)
InChIKeyQWBCMVZYOMLCJN-UHFFFAOYSA-N
XLogP6.28
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(2-acetamido-3H-benzimidazol-5-yl)phenyl]methyl]benzamide
CID 175436695
N-(2-hydroxyethyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 71731266
3-N-(3-methylbutyl)-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109107173
5-(methylaminomethyl)-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 67290214
methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate
CID 69089344
N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 122690134
2,3-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]quinoxaline-6-carboxamide
CID 108542144
3-N-(2,6-difluorophenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056257
N-[6-[6-(5-phenyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]benzamide
CID 177417109
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide
CID 125445964
7-[(dimethylamino)methyl]-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 67289458

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide?
The IUPAC name of N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide (CID 168873259) is N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide.
What is the SMILES notation for N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide?
The canonical SMILES for N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide is CC(C)CCNC(=O)c1cccc(-c2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)[nH]c3c2)c1.
What is the InChIKey of N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide?
The InChIKey is QWBCMVZYOMLCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-16(2)12-13-31-24(35)20-5-3-4-18(14-20)19-8-11-22-23(15-19)33-26(32-22)34-25(36)17-6-9-21(10-7-17)27(28,29)30/h3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H2,32,33,34,36).
What are the key properties of N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide?
N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide has a molecular weight of 494.52 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-[2-[[4-(trifluoromethyl)benzoyl]amino]-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 168873259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).