[3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate

C20H21F3N2O3 — CID 150315157

IUPAC[3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate
SMILESCC(=O)c1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(C)(C)OC(N)=O)nc1
InChIInChI=1S/C20H21F3N2O3/c1-12(26)14-6-9-17(25-11-14)16(19(2,3)28-18(24)27)10-13-4-7-15(8-5-13)20(21,22)23/h4-9,11,16H,10H2,1-3H3,(H2,24,27)
InChIKeyGMLKACHZRHBPDF-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.50
Rot. Bonds6

About [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate

[3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate (PubChem CID 150315157) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate.

Molecular Properties

Compound Name[3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate
PubChem CID150315157
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name[3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate
SMILESCC(=O)c1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(C)(C)OC(N)=O)nc1
InChIInChI=1S/C20H21F3N2O3/c1-12(26)14-6-9-17(25-11-14)16(19(2,3)28-18(24)27)10-13-4-7-15(8-5-13)20(21,22)23/h4-9,11,16H,10H2,1-3H3,(H2,24,27)
InChIKeyGMLKACHZRHBPDF-UHFFFAOYSA-N
XLogP4.50
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate 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 [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate?
The IUPAC name of [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate (CID 150315157) is [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate.
What is the SMILES notation for [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate?
The canonical SMILES for [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate is CC(=O)c1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(C)(C)OC(N)=O)nc1.
What is the InChIKey of [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate?
The InChIKey is GMLKACHZRHBPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-12(26)14-6-9-17(25-11-14)16(19(2,3)28-18(24)27)10-13-4-7-15(8-5-13)20(21,22)23/h4-9,11,16H,10H2,1-3H3,(H2,24,27).
What are the key properties of [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate?
[3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate has a molecular weight of 394.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-acetyl-2-pyridinyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]butan-2-yl] carbamate is sourced from PubChem (CID 150315157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).