N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide

C23H17F3N4O — CID 147223131

IUPACN-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
SMILESC[C@H](NC(=O)c1cnc2c(-c3ccc(C(F)(F)F)cc3)cccc2n1)c1ccccn1
InChIInChI=1S/C23H17F3N4O/c1-14(18-6-2-3-12-27-18)29-22(31)20-13-28-21-17(5-4-7-19(21)30-20)15-8-10-16(11-9-15)23(24,25)26/h2-14H,1H3,(H,29,31)/t14-/m0/s1
InChIKeyCHLSMLXKKBOXTD-AWEZNQCLSA-N
MW422.41 g/mol
LogP5.20
Rot. Bonds4

About N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide

N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide (PubChem CID 147223131) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
PubChem CID147223131
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC NameN-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
SMILESC[C@H](NC(=O)c1cnc2c(-c3ccc(C(F)(F)F)cc3)cccc2n1)c1ccccn1
InChIInChI=1S/C23H17F3N4O/c1-14(18-6-2-3-12-27-18)29-22(31)20-13-28-21-17(5-4-7-19(21)30-20)15-8-10-16(11-9-15)23(24,25)26/h2-14H,1H3,(H,29,31)/t14-/m0/s1
InChIKeyCHLSMLXKKBOXTD-AWEZNQCLSA-N
XLogP5.20
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide (CID 147223131) is N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide is C[C@H](NC(=O)c1cnc2c(-c3ccc(C(F)(F)F)cc3)cccc2n1)c1ccccn1.
What is the InChIKey of N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The InChIKey is CHLSMLXKKBOXTD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-14(18-6-2-3-12-27-18)29-22(31)20-13-28-21-17(5-4-7-19(21)30-20)15-8-10-16(11-9-15)23(24,25)26/h2-14H,1H3,(H,29,31)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 147223131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).