1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane

C36H34F3N3O3 — CID 142073991

IUPAC1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane
SMILESCC.O=C(O)c1ccc2c(c1)nc(-c1ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C34H28F3N3O3.C2H6/c35-34(36,37)24-15-10-21(11-16-24)27-8-4-5-9-28(27)32(41)38-25-17-12-22(13-18-25)31-39-29-20-23(33(42)43)14-19-30(29)40(31)26-6-2-1-3-7-26;1-2/h4-5,8-20,26H,1-3,6-7H2,(H,38,41)(H,42,43);1-2H3
InChIKeyDLTIPBKZRSDJPP-UHFFFAOYSA-N
MW613.68 g/mol
LogP9.87
Rot. Bonds6

About 1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane

1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane (PubChem CID 142073991) has the molecular formula C36H34F3N3O3 and a molecular weight of 613.68 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane
PubChem CID142073991
Molecular FormulaC36H34F3N3O3
Molecular Weight613.68 g/mol
Exact Mass613.26
IUPAC Name1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane
SMILESCC.O=C(O)c1ccc2c(c1)nc(-c1ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C34H28F3N3O3.C2H6/c35-34(36,37)24-15-10-21(11-16-24)27-8-4-5-9-28(27)32(41)38-25-17-12-22(13-18-25)31-39-29-20-23(33(42)43)14-19-30(29)40(31)26-6-2-1-3-7-26;1-2/h4-5,8-20,26H,1-3,6-7H2,(H,38,41)(H,42,43);1-2H3
InChIKeyDLTIPBKZRSDJPP-UHFFFAOYSA-N
XLogP9.87
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
N-[4-[1-cyclohexyl-5-(trifluoromethyl)benzimidazol-2-yl]phenyl]acetamide
CID 46886300
1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515751
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516004
1-cyclohexyl-2-[4-(1H-indazol-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515540
1-cyclohexyl-2-(2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 153153541
1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide
CID 155817107
2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 5276128
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515634
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539
2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 5276090

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane?
The IUPAC name of 1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane (CID 142073991) is 1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane.
What is the SMILES notation for 1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane?
The canonical SMILES for 1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane is CC.O=C(O)c1ccc2c(c1)nc(-c1ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane?
The InChIKey is DLTIPBKZRSDJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N3O3.C2H6/c35-34(36,37)24-15-10-21(11-16-24)27-8-4-5-9-28(27)32(41)38-25-17-12-22(13-18-25)31-39-29-20-23(33(42)43)14-19-30(29)40(31)26-6-2-1-3-7-26;1-2/h4-5,8-20,26H,1-3,6-7H2,(H,38,41)(H,42,43);1-2H3.
What are the key properties of 1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane?
1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane has a molecular weight of 613.68 g/mol, XLogP of 9.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane is sourced from PubChem (CID 142073991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).