2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide

C28H33ClFN3O2 — CID 68695716

IUPAC2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESCOc1ccc2nc(-c3ccc(Cl)c(F)c3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1
InChIInChI=1S/C28H33ClFN3O2/c1-35-21-13-15-24-25(17-21)33(27(32-24)19-12-14-22(29)23(30)16-19)26(18-8-4-2-5-9-18)28(34)31-20-10-6-3-7-11-20/h12-18,20,26H,2-11H2,1H3,(H,31,34)
InChIKeyKLTNFETULDBNCG-UHFFFAOYSA-N
MW498.04 g/mol
LogP7.07
Rot. Bonds6

About 2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide

2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide (PubChem CID 68695716) has the molecular formula C28H33ClFN3O2 and a molecular weight of 498.04 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide
PubChem CID68695716
Molecular FormulaC28H33ClFN3O2
Molecular Weight498.04 g/mol
Exact Mass497.22
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESCOc1ccc2nc(-c3ccc(Cl)c(F)c3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1
InChIInChI=1S/C28H33ClFN3O2/c1-35-21-13-15-24-25(17-21)33(27(32-24)19-12-14-22(29)23(30)16-19)26(18-8-4-2-5-9-18)28(34)31-20-10-6-3-7-11-20/h12-18,20,26H,2-11H2,1H3,(H,31,34)
InChIKeyKLTNFETULDBNCG-UHFFFAOYSA-N
XLogP7.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide (CID 68695716) is 2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide is COc1ccc2nc(-c3ccc(Cl)c(F)c3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The InChIKey is KLTNFETULDBNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O2/c1-35-21-13-15-24-25(17-21)33(27(32-24)19-12-14-22(29)23(30)16-19)26(18-8-4-2-5-9-18)28(34)31-20-10-6-3-7-11-20/h12-18,20,26H,2-11H2,1H3,(H,31,34).
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide has a molecular weight of 498.04 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide is sourced from PubChem (CID 68695716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).