2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide

C29H35ClFN3O2 — CID 42605590

IUPAC2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESCc1cccc(Cl)c1OCc1nc2ccc(F)cc2n1C(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H35ClFN3O2/c1-19-9-8-14-23(30)28(19)36-18-26-33-24-16-15-21(31)17-25(24)34(26)27(20-10-4-2-5-11-20)29(35)32-22-12-6-3-7-13-22/h8-9,14-17,20,22,27H,2-7,10-13,18H2,1H3,(H,32,35)
InChIKeySMOJFXAGLFADGT-UHFFFAOYSA-N
MW512.07 g/mol
LogP7.29
Rot. Bonds7

About 2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide

2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide (PubChem CID 42605590) has the molecular formula C29H35ClFN3O2 and a molecular weight of 512.07 g/mol. Its IUPAC name is 2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide.

Molecular Properties

Compound Name2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
PubChem CID42605590
Molecular FormulaC29H35ClFN3O2
Molecular Weight512.07 g/mol
Exact Mass511.24
IUPAC Name2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESCc1cccc(Cl)c1OCc1nc2ccc(F)cc2n1C(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H35ClFN3O2/c1-19-9-8-14-23(30)28(19)36-18-26-33-24-16-15-21(31)17-25(24)34(26)27(20-10-4-2-5-11-20)29(35)32-22-12-6-3-7-13-22/h8-9,14-17,20,22,27H,2-7,10-13,18H2,1H3,(H,32,35)
InChIKeySMOJFXAGLFADGT-UHFFFAOYSA-N
XLogP7.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The IUPAC name of 2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide (CID 42605590) is 2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide.
What is the SMILES notation for 2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The canonical SMILES for 2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide is Cc1cccc(Cl)c1OCc1nc2ccc(F)cc2n1C(C(=O)NC1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The InChIKey is SMOJFXAGLFADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN3O2/c1-19-9-8-14-23(30)28(19)36-18-26-33-24-16-15-21(31)17-25(24)34(26)27(20-10-4-2-5-11-20)29(35)32-22-12-6-3-7-13-22/h8-9,14-17,20,22,27H,2-7,10-13,18H2,1H3,(H,32,35).
What are the key properties of 2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide has a molecular weight of 512.07 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-6-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide is sourced from PubChem (CID 42605590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).