(3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide

C21H18ClF3N4O — CID 93065194

IUPAC(3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)[C@H]1CCCN(c2nc3ccccc3nc2C(F)(F)F)C1
InChIInChI=1S/C21H18ClF3N4O/c22-14-6-3-7-15(11-14)26-20(30)13-5-4-10-29(12-13)19-18(21(23,24)25)27-16-8-1-2-9-17(16)28-19/h1-3,6-9,11,13H,4-5,10,12H2,(H,26,30)/t13-/m0/s1
InChIKeyIZACFPHSBYAXSL-ZDUSSCGKSA-N
MW434.85 g/mol
LogP5.16
Rot. Bonds3

About (3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide

(3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide (PubChem CID 93065194) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is (3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
PubChem CID93065194
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name(3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)[C@H]1CCCN(c2nc3ccccc3nc2C(F)(F)F)C1
InChIInChI=1S/C21H18ClF3N4O/c22-14-6-3-7-15(11-14)26-20(30)13-5-4-10-29(12-13)19-18(21(23,24)25)27-16-8-1-2-9-17(16)28-19/h1-3,6-9,11,13H,4-5,10,12H2,(H,26,30)/t13-/m0/s1
InChIKeyIZACFPHSBYAXSL-ZDUSSCGKSA-N
XLogP5.16
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(3-fluorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 93065205
N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 53052128
(3S)-N-(2-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 93065192
(3S)-N-(4-acetamidophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 93065217
(3R)-N-(4-propan-2-ylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 95063737
N-(4-propan-2-ylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 53052143
(3R)-N-(4-ethylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 95063717
(3S)-N-(3-chlorophenyl)-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 92726481
N-(3-chlorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107163
(3R)-N-(3-chlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96590610
(3S)-N-(3-chlorophenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857593
1-(3-methoxyquinoxalin-2-yl)-N-phenylpiperidine-3-carboxamide
CID 50752515

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide (CID 93065194) is (3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide is O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(c2nc3ccccc3nc2C(F)(F)F)C1.
What is the InChIKey of (3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide?
The InChIKey is IZACFPHSBYAXSL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c22-14-6-3-7-15(11-14)26-20(30)13-5-4-10-29(12-13)19-18(21(23,24)25)27-16-8-1-2-9-17(16)28-19/h1-3,6-9,11,13H,4-5,10,12H2,(H,26,30)/t13-/m0/s1.
What are the key properties of (3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide?
(3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide has a molecular weight of 434.85 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 93065194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).