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

C28H23Cl2F2N3O3 — CID 53319654

IUPAC3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
InChIInChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
InChIKeyOLLRSJLKNAIFCJ-VWLOTQADSA-N
MW558.41 g/mol
LogP7.75
Rot. Bonds6

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

3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid (PubChem CID 53319654) has the molecular formula C28H23Cl2F2N3O3 and a molecular weight of 558.41 g/mol. Its IUPAC name is 3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
PubChem CID53319654
Molecular FormulaC28H23Cl2F2N3O3
Molecular Weight558.41 g/mol
Exact Mass557.11
IUPAC Name3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
InChIInChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
InChIKeyOLLRSJLKNAIFCJ-VWLOTQADSA-N
XLogP7.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.41
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid (CID 53319654) is 3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The InChIKey is OLLRSJLKNAIFCJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1.
What are the key properties of 3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid has a molecular weight of 558.41 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid is sourced from PubChem (CID 53319654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).