N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide

C23H15F4N3O2 — CID 71144658

IUPACN-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2ccc(=O)[nH]c2c1
InChIInChI=1S/C23H15F4N3O2/c24-17-2-1-11-28-21(17)20(14-5-8-16(9-6-14)23(25,26)27)30-22(32)15-4-3-13-7-10-19(31)29-18(13)12-15/h1-12,20H,(H,29,31)(H,30,32)/t20-/m0/s1
InChIKeyWJEONQAOCDRZSX-FQEVSTJZSA-N
MW441.38 g/mol
LogP4.60
Rot. Bonds4

About N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide

N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide (PubChem CID 71144658) has the molecular formula C23H15F4N3O2 and a molecular weight of 441.38 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide
PubChem CID71144658
Molecular FormulaC23H15F4N3O2
Molecular Weight441.38 g/mol
Exact Mass441.11
IUPAC NameN-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2ccc(=O)[nH]c2c1
InChIInChI=1S/C23H15F4N3O2/c24-17-2-1-11-28-21(17)20(14-5-8-16(9-6-14)23(25,26)27)30-22(32)15-4-3-13-7-10-19(31)29-18(13)12-15/h1-12,20H,(H,29,31)(H,30,32)/t20-/m0/s1
InChIKeyWJEONQAOCDRZSX-FQEVSTJZSA-N
XLogP4.60
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide (CID 71144658) is N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2ccc(=O)[nH]c2c1.
What is the InChIKey of N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide?
The InChIKey is WJEONQAOCDRZSX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H15F4N3O2/c24-17-2-1-11-28-21(17)20(14-5-8-16(9-6-14)23(25,26)27)30-22(32)15-4-3-13-7-10-19(31)29-18(13)12-15/h1-12,20H,(H,29,31)(H,30,32)/t20-/m0/s1.
What are the key properties of N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide?
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide has a molecular weight of 441.38 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide is sourced from PubChem (CID 71144658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).