(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide

C27H30Cl2FN3O — CID 50938548

IUPAC(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESO=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1
InChIKeyIDVWFRRQOFXIBN-VWLOTQADSA-N
MW502.46 g/mol
LogP7.72
Rot. Bonds5

About (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide

(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide (PubChem CID 50938548) has the molecular formula C27H30Cl2FN3O and a molecular weight of 502.46 g/mol. Its IUPAC name is (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide.

Molecular Properties

Compound Name(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
PubChem CID50938548
Molecular FormulaC27H30Cl2FN3O
Molecular Weight502.46 g/mol
Exact Mass501.17
IUPAC Name(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESO=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1
InChIKeyIDVWFRRQOFXIBN-VWLOTQADSA-N
XLogP7.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The IUPAC name of (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide (CID 50938548) is (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide.
What is the SMILES notation for (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The canonical SMILES for (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide is O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21.
What is the InChIKey of (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The InChIKey is IDVWFRRQOFXIBN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide has a molecular weight of 502.46 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide is sourced from PubChem (CID 50938548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).