8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide

C25H19F3N2O3 — CID 70694426

IUPAC8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccc(CO)c21
InChIInChI=1S/C25H19F3N2O3/c1-30-13-20(23(32)19-9-5-8-16(14-31)22(19)30)24(33)29-17-10-11-18(15-6-3-2-4-7-15)21(12-17)25(26,27)28/h2-13,31H,14H2,1H3,(H,29,33)
InChIKeyFDUARUFKVHYSKK-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.97
Rot. Bonds4

About 8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide

8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 70694426) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID70694426
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccc(CO)c21
InChIInChI=1S/C25H19F3N2O3/c1-30-13-20(23(32)19-9-5-8-16(14-31)22(19)30)24(33)29-17-10-11-18(15-6-3-2-4-7-15)21(12-17)25(26,27)28/h2-13,31H,14H2,1H3,(H,29,33)
InChIKeyFDUARUFKVHYSKK-UHFFFAOYSA-N
XLogP4.97
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of 8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 70694426) is 8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for 8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for 8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide is Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccc(CO)c21.
What is the InChIKey of 8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is FDUARUFKVHYSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-30-13-20(23(32)19-9-5-8-16(14-31)22(19)30)24(33)29-17-10-11-18(15-6-3-2-4-7-15)21(12-17)25(26,27)28/h2-13,31H,14H2,1H3,(H,29,33).
What are the key properties of 8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 70694426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).