methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

C19H27F3N2O4 — CID 17087942

IUPACmethyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1(NC(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3N2O4/c1-11(2)10-14(25)23-18(19(20,21)22)15(16(26)28-4)12(3)24(17(18)27)13-8-6-5-7-9-13/h11,13H,5-10H2,1-4H3,(H,23,25)
InChIKeyXBXYIAYCZZVIBZ-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.07
Rot. Bonds5

About methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 17087942) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID17087942
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Namemethyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1(NC(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3N2O4/c1-11(2)10-14(25)23-18(19(20,21)22)15(16(26)28-4)12(3)24(17(18)27)13-8-6-5-7-9-13/h11,13H,5-10H2,1-4H3,(H,23,25)
InChIKeyXBXYIAYCZZVIBZ-UHFFFAOYSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate 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 methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 17087942) is methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1(NC(=O)CC(C)C)C(F)(F)F.
What is the InChIKey of methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is XBXYIAYCZZVIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O4/c1-11(2)10-14(25)23-18(19(20,21)22)15(16(26)28-4)12(3)24(17(18)27)13-8-6-5-7-9-13/h11,13H,5-10H2,1-4H3,(H,23,25).
What are the key properties of methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 17087942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).