N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide

C32H31ClFN3O2 — CID 157196713

About N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide

N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide (PubChem CID 157196713) has the molecular formula C32H31ClFN3O2 and a molecular weight of 544.07 g/mol. Its IUPAC name is N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide
• PubChem CID: 157196713
• Molecular Formula: C32H31ClFN3O2
• Molecular Weight: 544.07 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide
• SMILES: CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C32H31ClFN3O2/c1-21(38)8-9-22-14-27(34)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)33)25-12-13-31-30(17-25)35-20-36(31)2/h8-18,20,23H,3-7,19H2,1-2H3/b9-8+
• InChIKey: SDROUFGBSYVWLO-CMDGGOBGSA-N
• XLogP: 7.75
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.07
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide?

The IUPAC name of N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide (CID 157196713) is N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide is CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1.

What is the InChIKey of N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide?

The InChIKey is SDROUFGBSYVWLO-CMDGGOBGSA-N. The full InChI is InChI=1S/C32H31ClFN3O2/c1-21(38)8-9-22-14-27(34)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)33)25-12-13-31-30(17-25)35-20-36(31)2/h8-18,20,23H,3-7,19H2,1-2H3/b9-8+.

What are the key properties of N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide?

N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide has a molecular weight of 544.07 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 157196713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).