N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide

C22H20ClF3N4O — CID 53052128

IUPACN-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)C1CCCN(c2nc3ccccc3nc2C(F)(F)F)C1
InChIInChI=1S/C22H20ClF3N4O/c1-13-8-9-15(23)11-18(13)29-21(31)14-5-4-10-30(12-14)20-19(22(24,25)26)27-16-6-2-3-7-17(16)28-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,29,31)
InChIKeyODYLUHZNWZZRKJ-UHFFFAOYSA-N
MW448.88 g/mol
LogP5.47
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide

N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide (PubChem CID 53052128) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
PubChem CID53052128
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC NameN-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)C1CCCN(c2nc3ccccc3nc2C(F)(F)F)C1
InChIInChI=1S/C22H20ClF3N4O/c1-13-8-9-15(23)11-18(13)29-21(31)14-5-4-10-30(12-14)20-19(22(24,25)26)27-16-6-2-3-7-17(16)28-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,29,31)
InChIKeyODYLUHZNWZZRKJ-UHFFFAOYSA-N
XLogP5.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(2-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 93065192
(3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 93065194
(3S)-N-(4-acetamidophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 93065217
N-(4-propan-2-ylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 53052143
(3R)-N-(4-propan-2-ylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 95063737
(3R)-N-(3-fluorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 93065205
N-(4-chloro-2-methylphenyl)-1-(3-methoxyquinoxalin-2-yl)piperidine-3-carboxamide
CID 50752576
(3R)-N-(4-ethylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 95063717
(3R)-N-(4-chloro-2-methoxy-5-methylphenyl)-1-(3-methoxyquinoxalin-2-yl)piperidine-3-carboxamide
CID 97047690
(3R)-N-(5-chloro-2-methoxyphenyl)-1-(3-propoxyquinoxalin-2-yl)piperidine-3-carboxamide
CID 97047797
N-(5-chloro-2-methoxyphenyl)-1-(3-propoxyquinoxalin-2-yl)piperidine-3-carboxamide
CID 50752840
N-(5-chloro-2-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926466

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide (CID 53052128) is N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide is Cc1ccc(Cl)cc1NC(=O)C1CCCN(c2nc3ccccc3nc2C(F)(F)F)C1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide?
The InChIKey is ODYLUHZNWZZRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c1-13-8-9-15(23)11-18(13)29-21(31)14-5-4-10-30(12-14)20-19(22(24,25)26)27-16-6-2-3-7-17(16)28-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,29,31).
What are the key properties of N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide?
N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide has a molecular weight of 448.88 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53052128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).