3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one

C31H34BrF3N4O3 — CID 86596257

About 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one

3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 86596257) has the molecular formula C31H34BrF3N4O3 and a molecular weight of 647.54 g/mol. Its IUPAC name is 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one
• PubChem CID: 86596257
• Molecular Formula: C31H34BrF3N4O3
• Molecular Weight: 647.54 g/mol
• Exact Mass: 646.18
• IUPAC Name: 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one
• SMILES: CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c[nH]c4c(C(F)(F)F)cccc4c3=O)CC2)CC1
• InChI: InChI=1S/C31H34BrF3N4O3/c1-3-42-37-26(20-7-9-22(32)10-8-20)21-11-15-39(16-12-21)30(2)13-17-38(18-14-30)29(41)24-19-36-27-23(28(24)40)5-4-6-25(27)31(33,34)35/h4-10,19,21H,3,11-18H2,1-2H3,(H,36,40)
• InChIKey: PBYUBHZVJKBJPE-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one?

The IUPAC name of 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one (CID 86596257) is 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one.

What is the SMILES notation for 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one?

The canonical SMILES for 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one is CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c[nH]c4c(C(F)(F)F)cccc4c3=O)CC2)CC1.

What is the InChIKey of 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one?

The InChIKey is PBYUBHZVJKBJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrF3N4O3/c1-3-42-37-26(20-7-9-22(32)10-8-20)21-11-15-39(16-12-21)30(2)13-17-38(18-14-30)29(41)24-19-36-27-23(28(24)40)5-4-6-25(27)31(33,34)35/h4-10,19,21H,3,11-18H2,1-2H3,(H,36,40).

What are the key properties of 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one?

3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 647.54 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 86596257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).