3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid

C26H22ClF3N2O4 — CID 46927079

IUPAC3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
SMILESC[C@H](c1ccc(-c2cccc(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O4/c1-14(19-9-7-16(12-20(19)27)15-5-4-6-17(11-15)23(33)34)25(36,26(28,29)30)18-8-10-21-22(13-18)32(3)24(35)31(21)2/h4-14,36H,1-3H3,(H,33,34)/t14-,25-/m1/s1
InChIKeyORGXPCWCSOSUMI-DLUDVSRJSA-N
MW518.92 g/mol
LogP5.45
Rot. Bonds5

About 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid

3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid (PubChem CID 46927079) has the molecular formula C26H22ClF3N2O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
PubChem CID46927079
Molecular FormulaC26H22ClF3N2O4
Molecular Weight518.92 g/mol
Exact Mass518.12
IUPAC Name3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
SMILESC[C@H](c1ccc(-c2cccc(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O4/c1-14(19-9-7-16(12-20(19)27)15-5-4-6-17(11-15)23(33)34)25(36,26(28,29)30)18-8-10-21-22(13-18)32(3)24(35)31(21)2/h4-14,36H,1-3H3,(H,33,34)/t14-,25-/m1/s1
InChIKeyORGXPCWCSOSUMI-DLUDVSRJSA-N
XLogP5.45
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid with MolForge

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Related Compounds

5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 46927077
2-chloro-5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
CID 46927078
4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-methoxybenzoic acid
CID 46927080
3-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
CID 46927156
2-[4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid
CID 46927157
2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid
CID 46927158
4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2lambda6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 59507317
2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
CID 59507318
5-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2lambda6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 59507322
4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
CID 59507342
5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride
CID 59507361
4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
CID 59507369

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid (CID 46927079) is 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid is C[C@H](c1ccc(-c2cccc(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.
What is the InChIKey of 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?
The InChIKey is ORGXPCWCSOSUMI-DLUDVSRJSA-N. The full InChI is InChI=1S/C26H22ClF3N2O4/c1-14(19-9-7-16(12-20(19)27)15-5-4-6-17(11-15)23(33)34)25(36,26(28,29)30)18-8-10-21-22(13-18)32(3)24(35)31(21)2/h4-14,36H,1-3H3,(H,33,34)/t14-,25-/m1/s1.
What are the key properties of 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?
3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid has a molecular weight of 518.92 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 46927079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).