N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide

C26H22F4N2O — CID 163235976

About N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide

N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide (PubChem CID 163235976) has the molecular formula C26H22F4N2O and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
• PubChem CID: 163235976
• Molecular Formula: C26H22F4N2O
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.17
• IUPAC Name: N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1Cc2c(Cc3cccc(F)c3)cccc2N(c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C26H22F4N2O/c1-2-25(33)31-21-15-23-18(13-17-5-3-7-20(27)14-17)6-4-8-24(23)32(16-21)22-11-9-19(10-12-22)26(28,29)30/h2-12,14,21H,1,13,15-16H2,(H,31,33)
• InChIKey: JDAQXMDWMQSVJK-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide?

The IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide (CID 163235976) is N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide?

The canonical SMILES for N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide is C=CC(=O)NC1Cc2c(Cc3cccc(F)c3)cccc2N(c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide?

The InChIKey is JDAQXMDWMQSVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O/c1-2-25(33)31-21-15-23-18(13-17-5-3-7-20(27)14-17)6-4-8-24(23)32(16-21)22-11-9-19(10-12-22)26(28,29)30/h2-12,14,21H,1,13,15-16H2,(H,31,33).

What are the key properties of N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide?

N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide has a molecular weight of 454.47 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide is sourced from PubChem (CID 163235976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).