6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C17H23F3N2O2 — CID 155252886

IUPAC6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCCC(C)C(=O)C1(C(F)(F)F)C(C2CCNC2)=CC=CC1C(N)=O
InChIInChI=1S/C17H23F3N2O2/c1-3-10(2)14(23)16(17(18,19)20)12(11-7-8-22-9-11)5-4-6-13(16)15(21)24/h4-6,10-11,13,22H,3,7-9H2,1-2H3,(H2,21,24)
InChIKeyXEZDLKYDVHCPIE-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.36
Rot. Bonds5

About 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 155252886) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID155252886
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCCC(C)C(=O)C1(C(F)(F)F)C(C2CCNC2)=CC=CC1C(N)=O
InChIInChI=1S/C17H23F3N2O2/c1-3-10(2)14(23)16(17(18,19)20)12(11-7-8-22-9-11)5-4-6-13(16)15(21)24/h4-6,10-11,13,22H,3,7-9H2,1-2H3,(H2,21,24)
InChIKeyXEZDLKYDVHCPIE-UHFFFAOYSA-N
XLogP2.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-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 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 155252886) is 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is CCC(C)C(=O)C1(C(F)(F)F)C(C2CCNC2)=CC=CC1C(N)=O.
What is the InChIKey of 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is XEZDLKYDVHCPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-3-10(2)14(23)16(17(18,19)20)12(11-7-8-22-9-11)5-4-6-13(16)15(21)24/h4-6,10-11,13,22H,3,7-9H2,1-2H3,(H2,21,24).
What are the key properties of 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylbutanoyl)-5-pyrrolidin-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 155252886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).