2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide

C28H28F2N6O3 — CID 134278367

IUPAC2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide
SMILESCOc1cc(C(=O)N2CC[C@@H](NC(=O)c3cc(C)nn3CC(F)F)[C@@H](c3ccccc3)C2)cc2nccnc12
InChIInChI=1S/C28H28F2N6O3/c1-17-12-23(36(34-17)16-25(29)30)27(37)33-21-8-11-35(15-20(21)18-6-4-3-5-7-18)28(38)19-13-22-26(24(14-19)39-2)32-10-9-31-22/h3-7,9-10,12-14,20-21,25H,8,11,15-16H2,1-2H3,(H,33,37)/t20-,21-/m1/s1
InChIKeyAKEXRBABJCBPGM-NHCUHLMSSA-N
MW534.57 g/mol
LogP3.84
Rot. Bonds7

About 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide

2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide (PubChem CID 134278367) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide
PubChem CID134278367
Molecular FormulaC28H28F2N6O3
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide
SMILESCOc1cc(C(=O)N2CC[C@@H](NC(=O)c3cc(C)nn3CC(F)F)[C@@H](c3ccccc3)C2)cc2nccnc12
InChIInChI=1S/C28H28F2N6O3/c1-17-12-23(36(34-17)16-25(29)30)27(37)33-21-8-11-35(15-20(21)18-6-4-3-5-7-18)28(38)19-13-22-26(24(14-19)39-2)32-10-9-31-22/h3-7,9-10,12-14,20-21,25H,8,11,15-16H2,1-2H3,(H,33,37)/t20-,21-/m1/s1
InChIKeyAKEXRBABJCBPGM-NHCUHLMSSA-N
XLogP3.84
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134278487
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
N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 134278322
5-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 134278111
5-methyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
CID 134278412
2-chloro-N-[(3S,4R)-1-(5-chloro-6-methoxypyridine-3-carbonyl)-3-phenylpiperidin-4-yl]benzamide
CID 134279035
2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide
CID 134278213
2-methylsulfonyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]benzamide
CID 134278239
2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide
CID 134278768
N-[(3S,4R)-1-(5-chloro-6H-quinoxaline-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide
CID 134278960

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide (CID 134278367) is 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide is COc1cc(C(=O)N2CC[C@@H](NC(=O)c3cc(C)nn3CC(F)F)[C@@H](c3ccccc3)C2)cc2nccnc12.
What is the InChIKey of 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide?
The InChIKey is AKEXRBABJCBPGM-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-17-12-23(36(34-17)16-25(29)30)27(37)33-21-8-11-35(15-20(21)18-6-4-3-5-7-18)28(38)19-13-22-26(24(14-19)39-2)32-10-9-31-22/h3-7,9-10,12-14,20-21,25H,8,11,15-16H2,1-2H3,(H,33,37)/t20-,21-/m1/s1.
What are the key properties of 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide?
2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide has a molecular weight of 534.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 134278367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).