3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

C22H15F3N2O3 — CID 67615567

IUPAC3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESO=c1c(CO)c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc12
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)30-15-8-5-13(6-9-15)18-10-7-14(11-26-18)20-17(12-28)21(29)16-3-1-2-4-19(16)27-20/h1-11,28H,12H2,(H,27,29)
InChIKeyMECGORHHZBBTMN-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.65
Rot. Bonds4

About 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 67615567) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID67615567
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESO=c1c(CO)c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc12
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)30-15-8-5-13(6-9-15)18-10-7-14(11-26-18)20-17(12-28)21(29)16-3-1-2-4-19(16)27-20/h1-11,28H,12H2,(H,27,29)
InChIKeyMECGORHHZBBTMN-UHFFFAOYSA-N
XLogP4.65
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one 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

HPGDS inhibitor 2
CID 129247606
Aminopyridine N-oxide, 55
CID 24744181
7-Methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol
CID 67617600
8-Fluoro-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967790
3-chloro-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44529107
3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44529500
5-chloro-2-(hydroxymethyl)-6-methyl-6'-(4-(trifluoromethoxy)phenyl)-[3,3'-bipyridin]-4(1H)-one
CID 49806784
3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 56965339
5,7-difluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616120
6-hydroxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616129
7-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616169
6,7-difluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616993

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (CID 67615567) is 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is O=c1c(CO)c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc12.
What is the InChIKey of 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is MECGORHHZBBTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c23-22(24,25)30-15-8-5-13(6-9-15)18-10-7-14(11-26-18)20-17(12-28)21(29)16-3-1-2-4-19(16)27-20/h1-11,28H,12H2,(H,27,29).
What are the key properties of 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one has a molecular weight of 412.37 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 67615567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).