4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide

C27H22ClF3N4O3 — CID 3522232

About 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide

4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide (PubChem CID 3522232) has the molecular formula C27H22ClF3N4O3 and a molecular weight of 542.95 g/mol. Its IUPAC name is 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide
• PubChem CID: 3522232
• Molecular Formula: C27H22ClF3N4O3
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.13
• IUPAC Name: 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide
• SMILES: O=C(NCCCn1ccnc1)C(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H22ClF3N4O3/c28-21-7-5-18(6-8-21)25(36)34-23(26(37)33-11-2-13-35-14-12-32-17-35)16-22-9-10-24(38-22)19-3-1-4-20(15-19)27(29,30)31/h1,3-10,12,14-17H,2,11,13H2,(H,33,37)(H,34,36)
• InChIKey: MMAXJDYDAAMMLO-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 89.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide (CID 3522232) is 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide is O=C(NCCCn1ccnc1)C(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide?

The InChIKey is MMAXJDYDAAMMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4O3/c28-21-7-5-18(6-8-21)25(36)34-23(26(37)33-11-2-13-35-14-12-32-17-35)16-22-9-10-24(38-22)19-3-1-4-20(15-19)27(29,30)31/h1,3-10,12,14-17H,2,11,13H2,(H,33,37)(H,34,36).

What are the key properties of 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide?

4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide has a molecular weight of 542.95 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 3522232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).