5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide

C26H29ClFN3O2 — CID 66961093

About 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide

5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide (PubChem CID 66961093) has the molecular formula C26H29ClFN3O2 and a molecular weight of 469.99 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
• PubChem CID: 66961093
• Molecular Formula: C26H29ClFN3O2
• Molecular Weight: 469.99 g/mol
• Exact Mass: 469.19
• IUPAC Name: 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
• SMILES: COc1cc(C=C(CCCCl)C(=O)NC(C)(C)c2ccccc2F)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H29ClFN3O2/c1-18-16-31(17-29-18)23-12-11-19(15-24(23)33-4)14-20(8-7-13-27)25(32)30-26(2,3)21-9-5-6-10-22(21)28/h5-6,9-12,14-17H,7-8,13H2,1-4H3,(H,30,32)
• InChIKey: CEKAGVQFPXEGSW-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.99
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?

The IUPAC name of 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide (CID 66961093) is 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide.

What is the SMILES notation for 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?

The canonical SMILES for 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide is COc1cc(C=C(CCCCl)C(=O)NC(C)(C)c2ccccc2F)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?

The InChIKey is CEKAGVQFPXEGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O2/c1-18-16-31(17-29-18)23-12-11-19(15-24(23)33-4)14-20(8-7-13-27)25(32)30-26(2,3)21-9-5-6-10-22(21)28/h5-6,9-12,14-17H,7-8,13H2,1-4H3,(H,30,32).

What are the key properties of 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?

5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide has a molecular weight of 469.99 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide is sourced from PubChem (CID 66961093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).