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

C25H20F3N3O2 — CID 70681813

IUPAC8-(aminomethyl)-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(CN)c21
InChIInChI=1S/C25H20F3N3O2/c1-31-14-20(23(32)19-9-5-8-16(13-29)22(19)31)24(33)30-17-10-11-18(15-6-3-2-4-7-15)21(12-17)25(26,27)28/h2-12,14H,13,29H2,1H3,(H,30,33)
InChIKeyGTQZYBWHSKKQOJ-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.94
Rot. Bonds4

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

8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 70681813) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID70681813
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name8-(aminomethyl)-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(CN)c21
InChIInChI=1S/C25H20F3N3O2/c1-31-14-20(23(32)19-9-5-8-16(13-29)22(19)31)24(33)30-17-10-11-18(15-6-3-2-4-7-15)21(12-17)25(26,27)28/h2-12,14H,13,29H2,1H3,(H,30,33)
InChIKeyGTQZYBWHSKKQOJ-UHFFFAOYSA-N
XLogP4.94
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of 8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 70681813) is 8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for 8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for 8-(aminomethyl)-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(CN)c21.
What is the InChIKey of 8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is GTQZYBWHSKKQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-31-14-20(23(32)19-9-5-8-16(13-29)22(19)31)24(33)30-17-10-11-18(15-6-3-2-4-7-15)21(12-17)25(26,27)28/h2-12,14H,13,29H2,1H3,(H,30,33).
What are the key properties of 8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(aminomethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 70681813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).