[7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate

C25H14F7N3O3 — CID 90217040

IUPAC[7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2c(OC(=O)C(F)(F)F)ccnc2c1
InChIInChI=1S/C25H14F7N3O3/c26-17-2-1-10-34-21(17)20(13-3-6-15(7-4-13)24(27,28)29)35-22(36)14-5-8-16-18(12-14)33-11-9-19(16)38-23(37)25(30,31)32/h1-12,20H,(H,35,36)
InChIKeyIVOWNSKNJOYFJM-UHFFFAOYSA-N
MW537.39 g/mol
LogP5.77
Rot. Bonds5

About [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate

[7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 90217040) has the molecular formula C25H14F7N3O3 and a molecular weight of 537.39 g/mol. Its IUPAC name is [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate
PubChem CID90217040
Molecular FormulaC25H14F7N3O3
Molecular Weight537.39 g/mol
Exact Mass537.09
IUPAC Name[7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2c(OC(=O)C(F)(F)F)ccnc2c1
InChIInChI=1S/C25H14F7N3O3/c26-17-2-1-10-34-21(17)20(13-3-6-15(7-4-13)24(27,28)29)35-22(36)14-5-8-16-18(12-14)33-11-9-19(16)38-23(37)25(30,31)32/h1-12,20H,(H,35,36)
InChIKeyIVOWNSKNJOYFJM-UHFFFAOYSA-N
XLogP5.77
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.39
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71144078
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpyridine-4-carboxamide
CID 71144025
N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-oxo-1H-quinoline-7-carboxamide;2,2,2-trifluoroacetic acid
CID 90217041
N-[(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]quinoline-7-carboxamide
CID 71144067
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-quinoline-7-carboxamide
CID 71144658
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
2-[5-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid
CID 71144576
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 71144093
N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 89310572
N-[(S)-(4-fluorophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
CID 71144663
4-methyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 123503906

Frequently Asked Questions

What is the IUPAC name of [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate (CID 90217040) is [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate is O=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2c(OC(=O)C(F)(F)F)ccnc2c1.
What is the InChIKey of [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is IVOWNSKNJOYFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F7N3O3/c26-17-2-1-10-34-21(17)20(13-3-6-15(7-4-13)24(27,28)29)35-22(36)14-5-8-16-18(12-14)33-11-9-19(16)38-23(37)25(30,31)32/h1-12,20H,(H,35,36).
What are the key properties of [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate?
[7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 537.39 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90217040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).