[4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate

C33H39F3N2O4 — CID 90795957

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
SMILESCc1ccc(-c2c(CC(=O)OCc3ccc(C(F)(F)F)cc3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H39F3N2O4/c1-20(2)16-28-27(18-37-31(40)42-32(5,6)7)30(24-12-8-21(3)9-13-24)26(22(4)38-28)17-29(39)41-19-23-10-14-25(15-11-23)33(34,35)36/h8-15,20H,16-19H2,1-7H3,(H,37,40)
InChIKeyAILFITIFKXECKD-UHFFFAOYSA-N
MW584.68 g/mol
LogP7.89
Rot. Bonds9

About [4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate

[4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate (PubChem CID 90795957) has the molecular formula C33H39F3N2O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
PubChem CID90795957
Molecular FormulaC33H39F3N2O4
Molecular Weight584.68 g/mol
Exact Mass584.29
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
SMILESCc1ccc(-c2c(CC(=O)OCc3ccc(C(F)(F)F)cc3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H39F3N2O4/c1-20(2)16-28-27(18-37-31(40)42-32(5,6)7)30(24-12-8-21(3)9-13-24)26(22(4)38-28)17-29(39)41-19-23-10-14-25(15-11-23)33(34,35)36/h8-15,20H,16-19H2,1-7H3,(H,37,40)
InChIKeyAILFITIFKXECKD-UHFFFAOYSA-N
XLogP7.89
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate 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-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate (CID 90795957) is [4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate is Cc1ccc(-c2c(CC(=O)OCc3ccc(C(F)(F)F)cc3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?
The InChIKey is AILFITIFKXECKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2O4/c1-20(2)16-28-27(18-37-31(40)42-32(5,6)7)30(24-12-8-21(3)9-13-24)26(22(4)38-28)17-29(39)41-19-23-10-14-25(15-11-23)33(34,35)36/h8-15,20H,16-19H2,1-7H3,(H,37,40).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?
[4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate has a molecular weight of 584.68 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate is sourced from PubChem (CID 90795957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).