(2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate

C25H24F3N3O3 — CID 87504937

IUPAC(2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate
SMILESO=C(CCCCCCNc1ncc(-c2ccccc2)c(-c2ccccc2)n1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H24F3N3O3/c26-25(27,28)23(33)34-21(32)15-9-1-2-10-16-29-24-30-17-20(18-11-5-3-6-12-18)22(31-24)19-13-7-4-8-14-19/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,29,30,31)
InChIKeyOIBPCKAHTDCSJT-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.81
Rot. Bonds10

About (2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate

(2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate (PubChem CID 87504937) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate
PubChem CID87504937
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name(2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate
SMILESO=C(CCCCCCNc1ncc(-c2ccccc2)c(-c2ccccc2)n1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H24F3N3O3/c26-25(27,28)23(33)34-21(32)15-9-1-2-10-16-29-24-30-17-20(18-11-5-3-6-12-18)22(31-24)19-13-7-4-8-14-19/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,29,30,31)
InChIKeyOIBPCKAHTDCSJT-UHFFFAOYSA-N
XLogP5.81
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate (CID 87504937) is (2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate is O=C(CCCCCCNc1ncc(-c2ccccc2)c(-c2ccccc2)n1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate?
The InChIKey is OIBPCKAHTDCSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c26-25(27,28)23(33)34-21(32)15-9-1-2-10-16-29-24-30-17-20(18-11-5-3-6-12-18)22(31-24)19-13-7-4-8-14-19/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,29,30,31).
What are the key properties of (2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate?
(2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate has a molecular weight of 471.48 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoate is sourced from PubChem (CID 87504937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).