2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

C32H26F3N3O4 — CID 118088185

IUPAC2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nc2ccc(C(=O)N[C@@H](C)c3cccc(OC(F)(F)F)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H26F3N3O4/c1-19(23-6-5-7-25(16-23)42-32(33,34)35)36-30(39)24-14-15-28-29(17-24)38(20(2)37-28)18-21-10-12-22(13-11-21)26-8-3-4-9-27(26)31(40)41/h3-17,19H,18H2,1-2H3,(H,36,39)(H,40,41)/t19-/m0/s1
InChIKeyHDBDYHAEFRDBNY-IBGZPJMESA-N
MW573.57 g/mol
LogP7.15
Rot. Bonds8

About 2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 118088185) has the molecular formula C32H26F3N3O4 and a molecular weight of 573.57 g/mol. Its IUPAC name is 2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID118088185
Molecular FormulaC32H26F3N3O4
Molecular Weight573.57 g/mol
Exact Mass573.19
IUPAC Name2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nc2ccc(C(=O)N[C@@H](C)c3cccc(OC(F)(F)F)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H26F3N3O4/c1-19(23-6-5-7-25(16-23)42-32(33,34)35)36-30(39)24-14-15-28-29(17-24)38(20(2)37-28)18-21-10-12-22(13-11-21)26-8-3-4-9-27(26)31(40)41/h3-17,19H,18H2,1-2H3,(H,36,39)(H,40,41)/t19-/m0/s1
InChIKeyHDBDYHAEFRDBNY-IBGZPJMESA-N
XLogP7.15
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389239
2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71571849
2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid
CID 175635955
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
CID 118087994
2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 78011156
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide
CID 78012100
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(5-propan-2-yl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71109389
2-[4-[[5-[[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53470376
2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 126512523
2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71109777
2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71573438

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 118088185) is 2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is Cc1nc2ccc(C(=O)N[C@@H](C)c3cccc(OC(F)(F)F)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HDBDYHAEFRDBNY-IBGZPJMESA-N. The full InChI is InChI=1S/C32H26F3N3O4/c1-19(23-6-5-7-25(16-23)42-32(33,34)35)36-30(39)24-14-15-28-29(17-24)38(20(2)37-28)18-21-10-12-22(13-11-21)26-8-3-4-9-27(26)31(40)41/h3-17,19H,18H2,1-2H3,(H,36,39)(H,40,41)/t19-/m0/s1.
What are the key properties of 2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 573.57 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 118088185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).