(2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate

C26H27F3N4O3 — CID 90835765

IUPAC(2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate
SMILESNC(CCCCNc1ncc(-c2ccccc2)c(-c2ccccc2)n1)CCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C26H27F3N4O3/c27-26(28,29)24(35)36-22(34)15-14-20(30)13-7-8-16-31-25-32-17-21(18-9-3-1-4-10-18)23(33-25)19-11-5-2-6-12-19/h1-6,9-12,17,20H,7-8,13-16,30H2,(H,31,32,33)
InChIKeyUFVHHOMEEKGVTI-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.13
Rot. Bonds11

About (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate

(2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate (PubChem CID 90835765) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate
PubChem CID90835765
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name(2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate
SMILESNC(CCCCNc1ncc(-c2ccccc2)c(-c2ccccc2)n1)CCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C26H27F3N4O3/c27-26(28,29)24(35)36-22(34)15-14-20(30)13-7-8-16-31-25-32-17-21(18-9-3-1-4-10-18)23(33-25)19-11-5-2-6-12-19/h1-6,9-12,17,20H,7-8,13-16,30H2,(H,31,32,33)
InChIKeyUFVHHOMEEKGVTI-UHFFFAOYSA-N
XLogP5.13
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate 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 (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate (CID 90835765) is (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate is NC(CCCCNc1ncc(-c2ccccc2)c(-c2ccccc2)n1)CCC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate?
The InChIKey is UFVHHOMEEKGVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c27-26(28,29)24(35)36-22(34)15-14-20(30)13-7-8-16-31-25-32-17-21(18-9-3-1-4-10-18)23(33-25)19-11-5-2-6-12-19/h1-6,9-12,17,20H,7-8,13-16,30H2,(H,31,32,33).
What are the key properties of (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate?
(2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate has a molecular weight of 500.52 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-amino-8-[(4,5-diphenylpyrimidin-2-yl)amino]octanoate is sourced from PubChem (CID 90835765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).