N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

C27H23ClF3N5O3 — CID 71554679

IUPACN-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CC(=O)N(C)C)nc12
InChIInChI=1S/C27H23ClF3N5O3/c1-14-19(28)9-6-10-20(14)34-26(39)17-11-15(12-21-24(17)35-22(33-21)13-23(37)36(2)3)32-25(38)16-7-4-5-8-18(16)27(29,30)31/h4-12H,13H2,1-3H3,(H,32,38)(H,33,35)(H,34,39)
InChIKeyMHBMOGMUPJNOGU-UHFFFAOYSA-N
MW557.96 g/mol
LogP5.68
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 71554679) has the molecular formula C27H23ClF3N5O3 and a molecular weight of 557.96 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
PubChem CID71554679
Molecular FormulaC27H23ClF3N5O3
Molecular Weight557.96 g/mol
Exact Mass557.14
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CC(=O)N(C)C)nc12
InChIInChI=1S/C27H23ClF3N5O3/c1-14-19(28)9-6-10-20(14)34-26(39)17-11-15(12-21-24(17)35-22(33-21)13-23(37)36(2)3)32-25(38)16-7-4-5-8-18(16)27(29,30)31/h4-12H,13H2,1-3H3,(H,32,38)(H,33,35)(H,34,39)
InChIKeyMHBMOGMUPJNOGU-UHFFFAOYSA-N
XLogP5.68
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.96
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (CID 71554679) is N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CC(=O)N(C)C)nc12.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The InChIKey is MHBMOGMUPJNOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O3/c1-14-19(28)9-6-10-20(14)34-26(39)17-11-15(12-21-24(17)35-22(33-21)13-23(37)36(2)3)32-25(38)16-7-4-5-8-18(16)27(29,30)31/h4-12H,13H2,1-3H3,(H,32,38)(H,33,35)(H,34,39).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 557.96 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71554679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).