4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide

C25H16ClF3N2O2 — CID 134502143

About 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide

4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide (PubChem CID 134502143) has the molecular formula C25H16ClF3N2O2 and a molecular weight of 468.86 g/mol. Its IUPAC name is 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
• PubChem CID: 134502143
• Molecular Formula: C25H16ClF3N2O2
• Molecular Weight: 468.86 g/mol
• Exact Mass: 468.09
• IUPAC Name: 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
• SMILES: O=C(N[C@H]1CCOc2ccccc21)c1cnc2c(-c3cc(F)cc(F)c3F)cccc2c1Cl
• InChI: InChI=1S/C25H16ClF3N2O2/c26-22-16-6-3-5-14(17-10-13(27)11-19(28)23(17)29)24(16)30-12-18(22)25(32)31-20-8-9-33-21-7-2-1-4-15(20)21/h1-7,10-12,20H,8-9H2,(H,31,32)/t20-/m0/s1
• InChIKey: HSHHGLOBIRWIOA-FQEVSTJZSA-N
• XLogP: 6.23
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.86
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?

The IUPAC name of 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide (CID 134502143) is 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide.

What is the SMILES notation for 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?

The canonical SMILES for 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide is O=C(N[C@H]1CCOc2ccccc21)c1cnc2c(-c3cc(F)cc(F)c3F)cccc2c1Cl.

What is the InChIKey of 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?

The InChIKey is HSHHGLOBIRWIOA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H16ClF3N2O2/c26-22-16-6-3-5-14(17-10-13(27)11-19(28)23(17)29)24(16)30-12-18(22)25(32)31-20-8-9-33-21-7-2-1-4-15(20)21/h1-7,10-12,20H,8-9H2,(H,31,32)/t20-/m0/s1.

What are the key properties of 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?

4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide has a molecular weight of 468.86 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide is sourced from PubChem (CID 134502143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).