[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate

C35H43F3N2O4 — CID 67877080

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCCc1ccc(-c2ncc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C35H43F3N2O4/c1-3-5-7-9-10-11-12-14-26-16-18-27(19-17-26)32-39-24-29(25-40-32)34(42)43-30-22-20-28(21-23-30)33(41)44-31(35(36,37)38)15-13-8-6-4-2/h16-25,31H,3-15H2,1-2H3
InChIKeyJUDDEFDJDCEFGO-UHFFFAOYSA-N
MW612.73 g/mol
LogP9.71
Rot. Bonds18

About [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate (PubChem CID 67877080) has the molecular formula C35H43F3N2O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate
PubChem CID67877080
Molecular FormulaC35H43F3N2O4
Molecular Weight612.73 g/mol
Exact Mass612.32
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCCc1ccc(-c2ncc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C35H43F3N2O4/c1-3-5-7-9-10-11-12-14-26-16-18-27(19-17-26)32-39-24-29(25-40-32)34(42)43-30-22-20-28(21-23-30)33(41)44-31(35(36,37)38)15-13-8-6-4-2/h16-25,31H,3-15H2,1-2H3
InChIKeyJUDDEFDJDCEFGO-UHFFFAOYSA-N
XLogP9.71
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-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 [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate (CID 67877080) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate is CCCCCCCCCc1ccc(-c2ncc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate?
The InChIKey is JUDDEFDJDCEFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N2O4/c1-3-5-7-9-10-11-12-14-26-16-18-27(19-17-26)32-39-24-29(25-40-32)34(42)43-30-22-20-28(21-23-30)33(41)44-31(35(36,37)38)15-13-8-6-4-2/h16-25,31H,3-15H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate has a molecular weight of 612.73 g/mol, XLogP of 9.71, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 67877080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).