N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H21ClF4N6O2 — CID 134278322

IUPACN-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H21ClF4N6O2/c1-36-21(12-22(35-36)26(29,30)31)24(38)34-19-6-9-37(13-17(19)14-2-4-16(28)5-3-14)25(39)15-10-18(27)23-20(11-15)32-7-8-33-23/h2-5,7-8,10-12,17,19H,6,9,13H2,1H3,(H,34,38)/t17-,19+/m0/s1
InChIKeyMPUMQHICXFZNHG-PKOBYXMFSA-N
MW560.94 g/mol
LogP4.60
Rot. Bonds4

About N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 134278322) has the molecular formula C26H21ClF4N6O2 and a molecular weight of 560.94 g/mol. Its IUPAC name is N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID134278322
Molecular FormulaC26H21ClF4N6O2
Molecular Weight560.94 g/mol
Exact Mass560.14
IUPAC NameN-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H21ClF4N6O2/c1-36-21(12-22(35-36)26(29,30)31)24(38)34-19-6-9-37(13-17(19)14-2-4-16(28)5-3-14)25(39)15-10-18(27)23-20(11-15)32-7-8-33-23/h2-5,7-8,10-12,17,19H,6,9,13H2,1H3,(H,34,38)/t17-,19+/m0/s1
InChIKeyMPUMQHICXFZNHG-PKOBYXMFSA-N
XLogP4.60
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.94
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 134278111
N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-2-propan-2-ylpyrazole-3-carboxamide
CID 134607378
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-[(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
N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134278487
2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide
CID 134278367
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
2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide
CID 134278213
2-chloro-N-[(3S,4R)-1-(5-chloro-6-methoxypyridine-3-carbonyl)-3-phenylpiperidin-4-yl]benzamide
CID 134279035
N-cyclopropyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477474
5-methyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
CID 134278412

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 134278322) is N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MPUMQHICXFZNHG-PKOBYXMFSA-N. The full InChI is InChI=1S/C26H21ClF4N6O2/c1-36-21(12-22(35-36)26(29,30)31)24(38)34-19-6-9-37(13-17(19)14-2-4-16(28)5-3-14)25(39)15-10-18(27)23-20(11-15)32-7-8-33-23/h2-5,7-8,10-12,17,19H,6,9,13H2,1H3,(H,34,38)/t17-,19+/m0/s1.
What are the key properties of N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 560.94 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 134278322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).