N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C29H18ClF4N5O2 — CID 141402058

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 141402058) has the molecular formula C29H18ClF4N5O2 and a molecular weight of 579.94 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 141402058
• Molecular Formula: C29H18ClF4N5O2
• Molecular Weight: 579.94 g/mol
• Exact Mass: 579.11
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(C#N)=Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H18ClF4N5O2/c1-2-41-26-12-24-21(27(18(14-36)15-37-24)38-20-7-8-23(31)22(30)10-20)11-25(26)39-28(40)17(13-35)9-16-3-5-19(6-4-16)29(32,33)34/h3-12,15H,2H2,1H3,(H,37,38)(H,39,40)
• InChIKey: OFIMXOYKVRYEKB-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 110.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.94
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 141402058) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(C#N)=Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is OFIMXOYKVRYEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF4N5O2/c1-2-41-26-12-24-21(27(18(14-36)15-37-24)38-20-7-8-23(31)22(30)10-20)11-25(26)39-28(40)17(13-35)9-16-3-5-19(6-4-16)29(32,33)34/h3-12,15H,2H2,1H3,(H,37,38)(H,39,40).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 579.94 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 141402058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).