(4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone

C14H19F3N2O — CID 162579432

IUPAC(4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone
SMILESCC1=CC(C(F)(F)F)CC(C(=O)N2CCN(C)CC2)=C1
InChIInChI=1S/C14H19F3N2O/c1-10-7-11(9-12(8-10)14(15,16)17)13(20)19-5-3-18(2)4-6-19/h7-8,12H,3-6,9H2,1-2H3
InChIKeyATYQOOCLSLKAJP-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.22
Rot. Bonds1

About (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone

(4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone (PubChem CID 162579432) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone
PubChem CID162579432
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name(4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone
SMILESCC1=CC(C(F)(F)F)CC(C(=O)N2CCN(C)CC2)=C1
InChIInChI=1S/C14H19F3N2O/c1-10-7-11(9-12(8-10)14(15,16)17)13(20)19-5-3-18(2)4-6-19/h7-8,12H,3-6,9H2,1-2H3
InChIKeyATYQOOCLSLKAJP-UHFFFAOYSA-N
XLogP2.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone 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 (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone (CID 162579432) is (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone is CC1=CC(C(F)(F)F)CC(C(=O)N2CCN(C)CC2)=C1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone?
The InChIKey is ATYQOOCLSLKAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-10-7-11(9-12(8-10)14(15,16)17)13(20)19-5-3-18(2)4-6-19/h7-8,12H,3-6,9H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone?
(4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone has a molecular weight of 288.31 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone is sourced from PubChem (CID 162579432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).