N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide

C28H29ClN6O2 — CID 134607378

IUPACN-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCN(C(=O)c3cc(Cl)c4nccnc4c3)C[C@@H]2c2ccccc2)n(C(C)C)n1
InChIInChI=1S/C28H29ClN6O2/c1-17(2)35-25(13-18(3)33-35)27(36)32-23-9-12-34(16-21(23)19-7-5-4-6-8-19)28(37)20-14-22(29)26-24(15-20)30-10-11-31-26/h4-8,10-11,13-15,17,21,23H,9,12,16H2,1-3H3,(H,32,36)/t21-,23-/m1/s1
InChIKeyQRRJICDGXALFGD-FYYLOGMGSA-N
MW517.03 g/mol
LogP4.80
Rot. Bonds5

About N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide

N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 134607378) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID134607378
Molecular FormulaC28H29ClN6O2
Molecular Weight517.03 g/mol
Exact Mass516.20
IUPAC NameN-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCN(C(=O)c3cc(Cl)c4nccnc4c3)C[C@@H]2c2ccccc2)n(C(C)C)n1
InChIInChI=1S/C28H29ClN6O2/c1-17(2)35-25(13-18(3)33-35)27(36)32-23-9-12-34(16-21(23)19-7-5-4-6-8-19)28(37)20-14-22(29)26-24(15-20)30-10-11-31-26/h4-8,10-11,13-15,17,21,23H,9,12,16H2,1-3H3,(H,32,36)/t21-,23-/m1/s1
InChIKeyQRRJICDGXALFGD-FYYLOGMGSA-N
XLogP4.80
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide
CID 134278521
N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide
CID 134278855
2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide
CID 134278367
N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 134278322
N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide
CID 134278960
5-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 134278111
2-chloro-N-[(3S,4R)-1-(5-chloro-6-methoxypyridine-3-carbonyl)-3-phenylpiperidin-4-yl]benzamide
CID 134279035
5-methyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
CID 134278412
N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134278487
2-methylsulfonyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]benzamide
CID 134278239
N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 135135593
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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide (CID 134607378) is N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2CCN(C(=O)c3cc(Cl)c4nccnc4c3)C[C@@H]2c2ccccc2)n(C(C)C)n1.
What is the InChIKey of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is QRRJICDGXALFGD-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-17(2)35-25(13-18(3)33-35)27(36)32-23-9-12-34(16-21(23)19-7-5-4-6-8-19)28(37)20-14-22(29)26-24(15-20)30-10-11-31-26/h4-8,10-11,13-15,17,21,23H,9,12,16H2,1-3H3,(H,32,36)/t21-,23-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide?
N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 4.80, 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-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 134607378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).