N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide

C28H31ClN6O2 — CID 134278960

IUPACN-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCN(C(=O)C3(Cl)CC=Cc4nccnc43)C[C@@H]2c2ccccc2)n(C(C)C)n1
InChIInChI=1S/C28H31ClN6O2/c1-18(2)35-24(16-19(3)33-35)26(36)32-22-11-15-34(17-21(22)20-8-5-4-6-9-20)27(37)28(29)12-7-10-23-25(28)31-14-13-30-23/h4-10,13-14,16,18,21-22H,11-12,15,17H2,1-3H3,(H,32,36)/t21-,22-,28?/m1/s1
InChIKeySKCUBITYUAZKFH-FAVQVMMGSA-N
MW519.05 g/mol
LogP4.23
Rot. Bonds5

About N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide

N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 134278960) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID134278960
Molecular FormulaC28H31ClN6O2
Molecular Weight519.05 g/mol
Exact Mass518.22
IUPAC NameN-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCN(C(=O)C3(Cl)CC=Cc4nccnc43)C[C@@H]2c2ccccc2)n(C(C)C)n1
InChIInChI=1S/C28H31ClN6O2/c1-18(2)35-24(16-19(3)33-35)26(36)32-22-11-15-34(17-21(22)20-8-5-4-6-9-20)27(37)28(29)12-7-10-23-25(28)31-14-13-30-23/h4-10,13-14,16,18,21-22H,11-12,15,17H2,1-3H3,(H,32,36)/t21-,22-,28?/m1/s1
InChIKeySKCUBITYUAZKFH-FAVQVMMGSA-N
XLogP4.23
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide
CID 134607378
2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide
CID 134278367
5-methyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
CID 134278412
2-methylsulfonyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]benzamide
CID 134278239
N-[(3S,4R)-1-(3,8-dimethylimidazo[1,2-a]pyridine-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 134278938
2-chloro-N-[(3S,4R)-1-(5-chloro-6-methoxypyridine-3-carbonyl)-3-phenylpiperidin-4-yl]benzamide
CID 134279035
N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide
CID 134278855
(3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 134278304
6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide
CID 134278521
N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 134278322
tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
CID 90717717
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide
CID 90785005

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide (CID 134278960) is N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2CCN(C(=O)C3(Cl)CC=Cc4nccnc43)C[C@@H]2c2ccccc2)n(C(C)C)n1.
What is the InChIKey of N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is SKCUBITYUAZKFH-FAVQVMMGSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-18(2)35-24(16-19(3)33-35)26(36)32-22-11-15-34(17-21(22)20-8-5-4-6-9-20)27(37)28(29)12-7-10-23-25(28)31-14-13-30-23/h4-10,13-14,16,18,21-22H,11-12,15,17H2,1-3H3,(H,32,36)/t21-,22-,28?/m1/s1.
What are the key properties of N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide?
N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 134278960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).