4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid

C29H23ClF5N3O3 — CID 53320953

IUPAC4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(C(F)(F)F)c1
InChIInChI=1S/C29H23ClF5N3O3/c30-18-9-6-16(7-10-18)26-36-23-13-20(31)21(32)14-24(23)38(26)25(15-4-2-1-3-5-15)27(39)37-22-11-8-17(28(40)41)12-19(22)29(33,34)35/h6-15,25H,1-5H2,(H,37,39)(H,40,41)/t25-/m0/s1
InChIKeyKJWQNECZDCDIEY-VWLOTQADSA-N
MW591.96 g/mol
LogP8.11
Rot. Bonds6

About 4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid

4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 53320953) has the molecular formula C29H23ClF5N3O3 and a molecular weight of 591.96 g/mol. Its IUPAC name is 4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
PubChem CID53320953
Molecular FormulaC29H23ClF5N3O3
Molecular Weight591.96 g/mol
Exact Mass591.13
IUPAC Name4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(C(F)(F)F)c1
InChIInChI=1S/C29H23ClF5N3O3/c30-18-9-6-16(7-10-18)26-36-23-13-20(31)21(32)14-24(23)38(26)25(15-4-2-1-3-5-15)27(39)37-22-11-8-17(28(40)41)12-19(22)29(33,34)35/h6-15,25H,1-5H2,(H,37,39)(H,40,41)/t25-/m0/s1
InChIKeyKJWQNECZDCDIEY-VWLOTQADSA-N
XLogP8.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.96
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid (CID 53320953) is 4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is KJWQNECZDCDIEY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H23ClF5N3O3/c30-18-9-6-16(7-10-18)26-36-23-13-20(31)21(32)14-24(23)38(26)25(15-4-2-1-3-5-15)27(39)37-22-11-8-17(28(40)41)12-19(22)29(33,34)35/h6-15,25H,1-5H2,(H,37,39)(H,40,41)/t25-/m0/s1.
What are the key properties of 4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 591.96 g/mol, XLogP of 8.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 53320953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).