[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone

C27H21F3N4O — CID 45242127

IUPAC[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
SMILESO=C(c1c(F)ccc(F)c1F)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
InChIInChI=1S/C27H21F3N4O/c28-21-8-9-22(29)24(30)23(21)27(35)34-14-4-7-19(16-34)25-20(17-5-2-1-3-6-17)15-32-26(33-25)18-10-12-31-13-11-18/h1-3,5-6,8-13,15,19H,4,7,14,16H2
InChIKeyILSWLYOODTVKQJ-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.64
Rot. Bonds4

About [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone

[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone (PubChem CID 45242127) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone.

Molecular Properties

Compound Name[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
PubChem CID45242127
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
SMILESO=C(c1c(F)ccc(F)c1F)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
InChIInChI=1S/C27H21F3N4O/c28-21-8-9-22(29)24(30)23(21)27(35)34-14-4-7-19(16-34)25-20(17-5-2-1-3-6-17)15-32-26(33-25)18-10-12-31-13-11-18/h1-3,5-6,8-13,15,19H,4,7,14,16H2
InChIKeyILSWLYOODTVKQJ-UHFFFAOYSA-N
XLogP5.64
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone 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 [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?
The IUPAC name of [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone (CID 45242127) is [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone.
What is the SMILES notation for [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?
The canonical SMILES for [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone is O=C(c1c(F)ccc(F)c1F)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1.
What is the InChIKey of [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?
The InChIKey is ILSWLYOODTVKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O/c28-21-8-9-22(29)24(30)23(21)27(35)34-14-4-7-19(16-34)25-20(17-5-2-1-3-6-17)15-32-26(33-25)18-10-12-31-13-11-18/h1-3,5-6,8-13,15,19H,4,7,14,16H2.
What are the key properties of [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?
[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone has a molecular weight of 474.49 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone is sourced from PubChem (CID 45242127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).