N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide

C30H25F3N2O3 — CID 156882037

About N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide

N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 156882037) has the molecular formula C30H25F3N2O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide
• PubChem CID: 156882037
• Molecular Formula: C30H25F3N2O3
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.18
• IUPAC Name: N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide
• SMILES: O=C(Nc1cnc2c(-c3cc(F)cc(F)c3F)cccc2c1C1CCOCC1)C1CCOc2ccccc21
• InChI: InChI=1S/C30H25F3N2O3/c31-18-14-23(28(33)24(32)15-18)20-5-3-6-22-27(17-8-11-37-12-9-17)25(16-34-29(20)22)35-30(36)21-10-13-38-26-7-2-1-4-19(21)26/h1-7,14-17,21H,8-13H2,(H,35,36)
• InChIKey: CPJJBHJQLMQJJC-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide?

The IUPAC name of N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide (CID 156882037) is N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide.

What is the SMILES notation for N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide?

The canonical SMILES for N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide is O=C(Nc1cnc2c(-c3cc(F)cc(F)c3F)cccc2c1C1CCOCC1)C1CCOc2ccccc21.

What is the InChIKey of N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide?

The InChIKey is CPJJBHJQLMQJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O3/c31-18-14-23(28(33)24(32)15-18)20-5-3-6-22-27(17-8-11-37-12-9-17)25(16-34-29(20)22)35-30(36)21-10-13-38-26-7-2-1-4-19(21)26/h1-7,14-17,21H,8-13H2,(H,35,36).

What are the key properties of N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide?

N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 156882037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).