(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide

C28H23ClF2N4O — CID 126962413

IUPAC(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide
SMILESN#Cc1ccccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C28H23ClF2N4O/c29-20-12-10-18(11-13-20)27-33-24-14-21(30)22(31)15-25(24)35(27)26(17-6-2-1-3-7-17)28(36)34-23-9-5-4-8-19(23)16-32/h4-5,8-15,17,26H,1-3,6-7H2,(H,34,36)/t26-/m0/s1
InChIKeyKQOKFDLIIQSPMA-SANMLTNESA-N
MW504.97 g/mol
LogP7.27
Rot. Bonds5

About (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide

(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide (PubChem CID 126962413) has the molecular formula C28H23ClF2N4O and a molecular weight of 504.97 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide
PubChem CID126962413
Molecular FormulaC28H23ClF2N4O
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC Name(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide
SMILESN#Cc1ccccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C28H23ClF2N4O/c29-20-12-10-18(11-13-20)27-33-24-14-21(30)22(31)15-25(24)35(27)26(17-6-2-1-3-7-17)28(36)34-23-9-5-4-8-19(23)16-32/h4-5,8-15,17,26H,1-3,6-7H2,(H,34,36)/t26-/m0/s1
InChIKeyKQOKFDLIIQSPMA-SANMLTNESA-N
XLogP7.27
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide (CID 126962413) is (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide is N#Cc1ccccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide?
The InChIKey is KQOKFDLIIQSPMA-SANMLTNESA-N. The full InChI is InChI=1S/C28H23ClF2N4O/c29-20-12-10-18(11-13-20)27-33-24-14-21(30)22(31)15-25(24)35(27)26(17-6-2-1-3-7-17)28(36)34-23-9-5-4-8-19(23)16-32/h4-5,8-15,17,26H,1-3,6-7H2,(H,34,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide?
(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide has a molecular weight of 504.97 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide is sourced from PubChem (CID 126962413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).