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

C31H34BrF3N4O3 — CID 86596257

IUPAC3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one
SMILESCCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c[nH]c4c(C(F)(F)F)cccc4c3=O)CC2)CC1
InChIInChI=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)
InChIKeyPBYUBHZVJKBJPE-UHFFFAOYSA-N
MW647.54 g/mol
LogP6.46
Rot. Bonds6

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 Name3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID86596257
Molecular FormulaC31H34BrF3N4O3
Molecular Weight647.54 g/mol
Exact Mass646.18
IUPAC Name3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one
SMILESCCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c[nH]c4c(C(F)(F)F)cccc4c3=O)CC2)CC1
InChIInChI=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)
InChIKeyPBYUBHZVJKBJPE-UHFFFAOYSA-N
XLogP6.46
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.54
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).