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

C25H16F7N3O4 — CID 90217041

IUPACN-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2c(=O)cc[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H15F4N3O2.C2HF3O2/c24-17-2-1-10-29-21(17)20(13-3-6-15(7-4-13)23(25,26)27)30-22(32)14-5-8-16-18(12-14)28-11-9-19(16)31;3-2(4,5)1(6)7/h1-12,20H,(H,28,31)(H,30,32);(H,6,7)
InChIKeySQWDPMXVHGTWAU-UHFFFAOYSA-N
MW555.41 g/mol
LogP5.23
Rot. Bonds4

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

N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90217041) has the molecular formula C25H16F7N3O4 and a molecular weight of 555.41 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90217041
Molecular FormulaC25H16F7N3O4
Molecular Weight555.41 g/mol
Exact Mass555.10
IUPAC NameN-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2c(=O)cc[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H15F4N3O2.C2HF3O2/c24-17-2-1-10-29-21(17)20(13-3-6-15(7-4-13)23(25,26)27)30-22(32)14-5-8-16-18(12-14)28-11-9-19(16)31;3-2(4,5)1(6)7/h1-12,20H,(H,28,31)(H,30,32);(H,6,7)
InChIKeySQWDPMXVHGTWAU-UHFFFAOYSA-N
XLogP5.23
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.41
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-oxo-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-1H-quinoline-7-carboxamide
CID 89310509
7-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-1H-quinolin-4-one
CID 157063350
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide
CID 71144658
4-chloro-N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71144078
[7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate
CID 90217040
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpyridine-4-carboxamide
CID 71144025
2-[5-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid
CID 71144576
3-cyano-N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 71144558
N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzamide
CID 71144622
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 71144093
4-oxo-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyridine-2-carboxamide
CID 89310512
N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 89310572

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid (CID 90217041) is N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2c(=O)cc[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SQWDPMXVHGTWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N3O2.C2HF3O2/c24-17-2-1-10-29-21(17)20(13-3-6-15(7-4-13)23(25,26)27)30-22(32)14-5-8-16-18(12-14)28-11-9-19(16)31;3-2(4,5)1(6)7/h1-12,20H,(H,28,31)(H,30,32);(H,6,7).
What are the key properties of N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.41 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90217041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).