N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide

C30H27ClFN3O — CID 22641736

About N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide

N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide (PubChem CID 22641736) has the molecular formula C30H27ClFN3O and a molecular weight of 500.02 g/mol. Its IUPAC name is N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide
• PubChem CID: 22641736
• Molecular Formula: C30H27ClFN3O
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.18
• IUPAC Name: N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide
• SMILES: O=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(/C=C/c2ccccc2)c1
• InChI: InChI=1S/C30H27ClFN3O/c31-23-8-13-27-28(14-15-33-29(27)19-23)34-25-9-11-26(12-10-25)35-30(36)22-16-21(17-24(32)18-22)7-6-20-4-2-1-3-5-20/h1-8,13-19,25-26H,9-12H2,(H,33,34)(H,35,36)/b7-6+
• InChIKey: IHVGQFFERORYJT-VOTSOKGWSA-N
• XLogP: 7.35
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide?

The IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide (CID 22641736) is N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide.

What is the SMILES notation for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide?

The canonical SMILES for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide is O=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(/C=C/c2ccccc2)c1.

What is the InChIKey of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide?

The InChIKey is IHVGQFFERORYJT-VOTSOKGWSA-N. The full InChI is InChI=1S/C30H27ClFN3O/c31-23-8-13-27-28(14-15-33-29(27)19-23)34-25-9-11-26(12-10-25)35-30(36)22-16-21(17-24(32)18-22)7-6-20-4-2-1-3-5-20/h1-8,13-19,25-26H,9-12H2,(H,33,34)(H,35,36)/b7-6+.

What are the key properties of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide?

N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide has a molecular weight of 500.02 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide is sourced from PubChem (CID 22641736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).