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

C29H24F3N3O3 — CID 25096721

IUPAC[4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C29H24F3N3O3/c1-19-33-25-18-34(28(37)38-23-14-12-22(13-15-23)29(30,31)32)17-16-24(25)27(36)35(19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,26H,16-18H2,1H3
InChIKeyVCNGYKIOKASHKT-UHFFFAOYSA-N
MW519.52 g/mol
LogP5.77
Rot. Bonds4

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

[4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096721) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096721
Molecular FormulaC29H24F3N3O3
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Name[4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C29H24F3N3O3/c1-19-33-25-18-34(28(37)38-23-14-12-22(13-15-23)29(30,31)32)17-16-24(25)27(36)35(19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,26H,16-18H2,1H3
InChIKeyVCNGYKIOKASHKT-UHFFFAOYSA-N
XLogP5.77
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096721) is [4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is VCNGYKIOKASHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c1-19-33-25-18-34(28(37)38-23-14-12-22(13-15-23)29(30,31)32)17-16-24(25)27(36)35(19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,26H,16-18H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 519.52 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).