(Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one

C16H10F6N2O2 — CID 167430172

IUPAC(Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one
SMILESC/C(C(=O)c1ccnc(C(F)(F)F)c1)=C(/O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6N2O2/c1-8(13(25)9-2-4-23-11(6-9)15(17,18)19)14(26)10-3-5-24-12(7-10)16(20,21)22/h2-7,25H,1H3/b13-8-
InChIKeyCTPMRCNZJGNITK-JYRVWZFOSA-N
MW376.26 g/mol
LogP4.69
Rot. Bonds3

About (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one

(Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one (PubChem CID 167430172) has the molecular formula C16H10F6N2O2 and a molecular weight of 376.26 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one
PubChem CID167430172
Molecular FormulaC16H10F6N2O2
Molecular Weight376.26 g/mol
Exact Mass376.06
IUPAC Name(Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one
SMILESC/C(C(=O)c1ccnc(C(F)(F)F)c1)=C(/O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6N2O2/c1-8(13(25)9-2-4-23-11(6-9)15(17,18)19)14(26)10-3-5-24-12(7-10)16(20,21)22/h2-7,25H,1H3/b13-8-
InChIKeyCTPMRCNZJGNITK-JYRVWZFOSA-N
XLogP4.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-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

4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione
CID 162686719
(2R)-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid
CID 122049884
(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 121451640
1-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethanone
CID 175454937
2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylic acid
CID 118949073
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 171940142
2-(trifluoromethyl)pyridine-4-carboximidamide
CID 119009176
4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid
CID 170483926
2-[methyl-[2-(trifluoromethyl)-4-pyridinyl]amino]acetic acid
CID 83841313
2-(1,1-difluoroethyl)-N-methylpyridine-4-carboxamide
CID 177051325
N-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 114270139
2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]acetic acid
CID 146291207

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one (CID 167430172) is (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one is C/C(C(=O)c1ccnc(C(F)(F)F)c1)=C(/O)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one?
The InChIKey is CTPMRCNZJGNITK-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H10F6N2O2/c1-8(13(25)9-2-4-23-11(6-9)15(17,18)19)14(26)10-3-5-24-12(7-10)16(20,21)22/h2-7,25H,1H3/b13-8-.
What are the key properties of (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one?
(Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one has a molecular weight of 376.26 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 167430172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).