N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

C27H25F3N6O3 — CID 134278487

IUPACN-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESCOc1cc(C(=O)N2CC[C@@H](NC(=O)c3c(C(F)(F)F)n[nH]c3C)[C@@H](c3ccccc3)C2)cc2nccnc12
InChIInChI=1S/C27H25F3N6O3/c1-15-22(24(35-34-15)27(28,29)30)25(37)33-19-8-11-36(14-18(19)16-6-4-3-5-7-16)26(38)17-12-20-23(21(13-17)39-2)32-10-9-31-20/h3-7,9-10,12-13,18-19H,8,11,14H2,1-2H3,(H,33,37)(H,34,35)/t18-,19-/m1/s1
InChIKeyWEFOEPNHVFSQTL-RTBURBONSA-N
MW538.53 g/mol
LogP4.12
Rot. Bonds5

About N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 134278487) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
PubChem CID134278487
Molecular FormulaC27H25F3N6O3
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC NameN-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESCOc1cc(C(=O)N2CC[C@@H](NC(=O)c3c(C(F)(F)F)n[nH]c3C)[C@@H](c3ccccc3)C2)cc2nccnc12
InChIInChI=1S/C27H25F3N6O3/c1-15-22(24(35-34-15)27(28,29)30)25(37)33-19-8-11-36(14-18(19)16-6-4-3-5-7-16)26(38)17-12-20-23(21(13-17)39-2)32-10-9-31-20/h3-7,9-10,12-13,18-19H,8,11,14H2,1-2H3,(H,33,37)(H,34,35)/t18-,19-/m1/s1
InChIKeyWEFOEPNHVFSQTL-RTBURBONSA-N
XLogP4.12
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-phenylpiperidin-4-yl]-5-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide
CID 134278855
5-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 134278111
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-propan-2-ylpyrazole-3-carboxamide
CID 134607378
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-(5,6-dimethoxypyridine-2-carbonyl)-3-phenylpiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
CID 134278928
2-methylsulfonyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]benzamide
CID 134278239
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-(2,3-dihydro-1H-benzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 135135274
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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 134278487) is N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide is COc1cc(C(=O)N2CC[C@@H](NC(=O)c3c(C(F)(F)F)n[nH]c3C)[C@@H](c3ccccc3)C2)cc2nccnc12.
What is the InChIKey of N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is WEFOEPNHVFSQTL-RTBURBONSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-15-22(24(35-34-15)27(28,29)30)25(37)33-19-8-11-36(14-18(19)16-6-4-3-5-7-16)26(38)17-12-20-23(21(13-17)39-2)32-10-9-31-20/h3-7,9-10,12-13,18-19H,8,11,14H2,1-2H3,(H,33,37)(H,34,35)/t18-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 134278487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).