2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide

C28H33ClFN3O2 — CID 68764324

IUPAC2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESO=C(NC1CCCCC1)C(C1CCCCC1)n1c(C(O)c2ccccc2)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C28H33ClFN3O2/c29-21-16-24-23(17-22(21)30)32-27(26(34)19-12-6-2-7-13-19)33(24)25(18-10-4-1-5-11-18)28(35)31-20-14-8-3-9-15-20/h2,6-7,12-13,16-18,20,25-26,34H,1,3-5,8-11,14-15H2,(H,31,35)
InChIKeyPDLIHKRKRYYRFU-UHFFFAOYSA-N
MW498.04 g/mol
LogP6.48
Rot. Bonds6

About 2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide

2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide (PubChem CID 68764324) has the molecular formula C28H33ClFN3O2 and a molecular weight of 498.04 g/mol. Its IUPAC name is 2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide.

Molecular Properties

Compound Name2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide
PubChem CID68764324
Molecular FormulaC28H33ClFN3O2
Molecular Weight498.04 g/mol
Exact Mass497.22
IUPAC Name2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESO=C(NC1CCCCC1)C(C1CCCCC1)n1c(C(O)c2ccccc2)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C28H33ClFN3O2/c29-21-16-24-23(17-22(21)30)32-27(26(34)19-12-6-2-7-13-19)33(24)25(18-10-4-1-5-11-18)28(35)31-20-14-8-3-9-15-20/h2,6-7,12-13,16-18,20,25-26,34H,1,3-5,8-11,14-15H2,(H,31,35)
InChIKeyPDLIHKRKRYYRFU-UHFFFAOYSA-N
XLogP6.48
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The IUPAC name of 2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide (CID 68764324) is 2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide.
What is the SMILES notation for 2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The canonical SMILES for 2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide is O=C(NC1CCCCC1)C(C1CCCCC1)n1c(C(O)c2ccccc2)nc2cc(F)c(Cl)cc21.
What is the InChIKey of 2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The InChIKey is PDLIHKRKRYYRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O2/c29-21-16-24-23(17-22(21)30)32-27(26(34)19-12-6-2-7-13-19)33(24)25(18-10-4-1-5-11-18)28(35)31-20-14-8-3-9-15-20/h2,6-7,12-13,16-18,20,25-26,34H,1,3-5,8-11,14-15H2,(H,31,35).
What are the key properties of 2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide?
2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide has a molecular weight of 498.04 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-fluoro-2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-N,2-dicyclohexylacetamide is sourced from PubChem (CID 68764324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).