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

C36H45F3N2O4 — CID 54464146

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCCCc1ccc(-c2ncc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C36H45F3N2O4/c1-3-5-7-9-10-11-12-13-15-27-17-19-28(20-18-27)33-40-25-30(26-41-33)35(43)44-31-23-21-29(22-24-31)34(42)45-32(36(37,38)39)16-14-8-6-4-2/h17-26,32H,3-16H2,1-2H3
InChIKeyXDRKNWLSVOMKDT-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.10
Rot. Bonds19

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

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate (PubChem CID 54464146) has the molecular formula C36H45F3N2O4 and a molecular weight of 626.76 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate
PubChem CID54464146
Molecular FormulaC36H45F3N2O4
Molecular Weight626.76 g/mol
Exact Mass626.33
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCCCc1ccc(-c2ncc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C36H45F3N2O4/c1-3-5-7-9-10-11-12-13-15-27-17-19-28(20-18-27)33-40-25-30(26-41-33)35(43)44-31-23-21-29(22-24-31)34(42)45-32(36(37,38)39)16-14-8-6-4-2/h17-26,32H,3-16H2,1-2H3
InChIKeyXDRKNWLSVOMKDT-UHFFFAOYSA-N
XLogP10.10
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.10
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate (CID 54464146) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate is CCCCCCCCCCc1ccc(-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-decylphenyl)pyrimidine-5-carboxylate?
The InChIKey is XDRKNWLSVOMKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N2O4/c1-3-5-7-9-10-11-12-13-15-27-17-19-28(20-18-27)33-40-25-30(26-41-33)35(43)44-31-23-21-29(22-24-31)34(42)45-32(36(37,38)39)16-14-8-6-4-2/h17-26,32H,3-16H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate has a molecular weight of 626.76 g/mol, XLogP of 10.10, 19 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-decylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 54464146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).