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

C26H22ClF3N6O2 — CID 134278371

IUPACN-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-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]1c1ccccc1
InChIInChI=1S/C26H22ClF3N6O2/c1-35-21(13-22(34-35)26(28,29)30)24(37)33-19-7-10-36(14-17(19)15-5-3-2-4-6-15)25(38)16-11-18(27)23-20(12-16)31-8-9-32-23/h2-6,8-9,11-13,17,19H,7,10,14H2,1H3,(H,33,37)/t17-,19-/m1/s1
InChIKeyRULGWHWQJLRHOQ-IEBWSBKVSA-N
MW542.95 g/mol
LogP4.46
Rot. Bonds4

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

N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 134278371) has the molecular formula C26H22ClF3N6O2 and a molecular weight of 542.95 g/mol. Its IUPAC name is N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID134278371
Molecular FormulaC26H22ClF3N6O2
Molecular Weight542.95 g/mol
Exact Mass542.14
IUPAC NameN-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-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]1c1ccccc1
InChIInChI=1S/C26H22ClF3N6O2/c1-35-21(13-22(34-35)26(28,29)30)24(37)33-19-7-10-36(14-17(19)15-5-3-2-4-6-15)25(38)16-11-18(27)23-20(12-16)31-8-9-32-23/h2-6,8-9,11-13,17,19H,7,10,14H2,1H3,(H,33,37)/t17-,19-/m1/s1
InChIKeyRULGWHWQJLRHOQ-IEBWSBKVSA-N
XLogP4.46
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.95
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 134278371) is N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-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]1c1ccccc1.
What is the InChIKey of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RULGWHWQJLRHOQ-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H22ClF3N6O2/c1-35-21(13-22(34-35)26(28,29)30)24(37)33-19-7-10-36(14-17(19)15-5-3-2-4-6-15)25(38)16-11-18(27)23-20(12-16)31-8-9-32-23/h2-6,8-9,11-13,17,19H,7,10,14H2,1H3,(H,33,37)/t17-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 542.95 g/mol, XLogP of 4.46, 4 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]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 134278371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).