[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C29H23F4N3O4 — CID 25095710

IUPAC[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESO=C(Oc1ccc(OC(F)(F)F)cc1)N1CCc2c(nc(CF)n(C(c3ccccc3)c3ccccc3)c2=O)C1
InChIInChI=1S/C29H23F4N3O4/c30-17-25-34-24-18-35(28(38)39-21-11-13-22(14-12-21)40-29(31,32)33)16-15-23(24)27(37)36(25)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,26H,15-18H2
InChIKeyJZCJEBXNNKVFLG-UHFFFAOYSA-N
MW553.51 g/mol
LogP5.81
Rot. Bonds6

About [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25095710) has the molecular formula C29H23F4N3O4 and a molecular weight of 553.51 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25095710
Molecular FormulaC29H23F4N3O4
Molecular Weight553.51 g/mol
Exact Mass553.16
IUPAC Name[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESO=C(Oc1ccc(OC(F)(F)F)cc1)N1CCc2c(nc(CF)n(C(c3ccccc3)c3ccccc3)c2=O)C1
InChIInChI=1S/C29H23F4N3O4/c30-17-25-34-24-18-35(28(38)39-21-11-13-22(14-12-21)40-29(31,32)33)16-15-23(24)27(37)36(25)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,26H,15-18H2
InChIKeyJZCJEBXNNKVFLG-UHFFFAOYSA-N
XLogP5.81
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-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-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25095710) is [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is O=C(Oc1ccc(OC(F)(F)F)cc1)N1CCc2c(nc(CF)n(C(c3ccccc3)c3ccccc3)c2=O)C1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is JZCJEBXNNKVFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O4/c30-17-25-34-24-18-35(28(38)39-21-11-13-22(14-12-21)40-29(31,32)33)16-15-23(24)27(37)36(25)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,26H,15-18H2.
What are the key properties of [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 553.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-(fluoromethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25095710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).