2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid

C33H27F3N2O3 — CID 157332603

IUPAC2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
SMILESCCC[C@@H](CC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C33H27F3N2O3/c1-2-8-21(20-9-4-3-5-10-20)18-30(39)22-13-15-24(27(17-22)32(40)41)26-19-23(33(34,35)36)14-16-25(26)31-37-28-11-6-7-12-29(28)38-31/h3-7,9-17,19,21H,2,8,18H2,1H3,(H,37,38)(H,40,41)/t21-/m0/s1
InChIKeyBFLSUEYJDLDGJM-NRFANRHFSA-N
MW556.58 g/mol
LogP8.77
Rot. Bonds9

About 2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (PubChem CID 157332603) has the molecular formula C33H27F3N2O3 and a molecular weight of 556.58 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
PubChem CID157332603
Molecular FormulaC33H27F3N2O3
Molecular Weight556.58 g/mol
Exact Mass556.20
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
SMILESCCC[C@@H](CC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C33H27F3N2O3/c1-2-8-21(20-9-4-3-5-10-20)18-30(39)22-13-15-24(27(17-22)32(40)41)26-19-23(33(34,35)36)14-16-25(26)31-37-28-11-6-7-12-29(28)38-31/h3-7,9-17,19,21H,2,8,18H2,1H3,(H,37,38)(H,40,41)/t21-/m0/s1
InChIKeyBFLSUEYJDLDGJM-NRFANRHFSA-N
XLogP8.77
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 158678688
2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 159768577
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
CID 160755876
5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 161095888
1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one
CID 159939833
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 161476387
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid
CID 158697968
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (CID 157332603) is 2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is CCC[C@@H](CC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
The InChIKey is BFLSUEYJDLDGJM-NRFANRHFSA-N. The full InChI is InChI=1S/C33H27F3N2O3/c1-2-8-21(20-9-4-3-5-10-20)18-30(39)22-13-15-24(27(17-22)32(40)41)26-19-23(33(34,35)36)14-16-25(26)31-37-28-11-6-7-12-29(28)38-31/h3-7,9-17,19,21H,2,8,18H2,1H3,(H,37,38)(H,40,41)/t21-/m0/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid has a molecular weight of 556.58 g/mol, XLogP of 8.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is sourced from PubChem (CID 157332603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).