N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C23H16ClF3N4O — CID 59826485

IUPACN-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc2nc(-c3cc(NC(=O)c4ccc(C(F)(F)F)nc4C)ccc3Cl)cnc2c1
InChIInChI=1S/C23H16ClF3N4O/c1-12-3-7-18-19(9-12)28-11-20(31-18)16-10-14(4-6-17(16)24)30-22(32)15-5-8-21(23(25,26)27)29-13(15)2/h3-11H,1-2H3,(H,30,32)
InChIKeyPVGRYVNCGUGCFB-UHFFFAOYSA-N
MW456.86 g/mol
LogP6.23
Rot. Bonds3

About N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 59826485) has the molecular formula C23H16ClF3N4O and a molecular weight of 456.86 g/mol. Its IUPAC name is N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID59826485
Molecular FormulaC23H16ClF3N4O
Molecular Weight456.86 g/mol
Exact Mass456.10
IUPAC NameN-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc2nc(-c3cc(NC(=O)c4ccc(C(F)(F)F)nc4C)ccc3Cl)cnc2c1
InChIInChI=1S/C23H16ClF3N4O/c1-12-3-7-18-19(9-12)28-11-20(31-18)16-10-14(4-6-17(16)24)30-22(32)15-5-8-21(23(25,26)27)29-13(15)2/h3-11H,1-2H3,(H,30,32)
InChIKeyPVGRYVNCGUGCFB-UHFFFAOYSA-N
XLogP6.23
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 59826485) is N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1ccc2nc(-c3cc(NC(=O)c4ccc(C(F)(F)F)nc4C)ccc3Cl)cnc2c1.
What is the InChIKey of N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is PVGRYVNCGUGCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O/c1-12-3-7-18-19(9-12)28-11-20(31-18)16-10-14(4-6-17(16)24)30-22(32)15-5-8-21(23(25,26)27)29-13(15)2/h3-11H,1-2H3,(H,30,32).
What are the key properties of N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 456.86 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6-methylquinoxalin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59826485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).