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

C27H25F4N3O4 — CID 25096224

IUPAC[4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C27H25F4N3O4/c1-16-32-23-15-33(26(36)37-20-9-11-21(12-10-20)38-27(29,30)31)14-13-22(23)25(35)34(16)24(17-3-2-4-17)18-5-7-19(28)8-6-18/h5-12,17,24H,2-4,13-15H2,1H3
InChIKeyZOWOMXFQFXSQPE-UHFFFAOYSA-N
MW531.51 g/mol
LogP5.54
Rot. Bonds5

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

[4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096224) has the molecular formula C27H25F4N3O4 and a molecular weight of 531.51 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096224
Molecular FormulaC27H25F4N3O4
Molecular Weight531.51 g/mol
Exact Mass531.18
IUPAC Name[4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C27H25F4N3O4/c1-16-32-23-15-33(26(36)37-20-9-11-21(12-10-20)38-27(29,30)31)14-13-22(23)25(35)34(16)24(17-3-2-4-17)18-5-7-19(28)8-6-18/h5-12,17,24H,2-4,13-15H2,1H3
InChIKeyZOWOMXFQFXSQPE-UHFFFAOYSA-N
XLogP5.54
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096224) is [4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is ZOWOMXFQFXSQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O4/c1-16-32-23-15-33(26(36)37-20-9-11-21(12-10-20)38-27(29,30)31)14-13-22(23)25(35)34(16)24(17-3-2-4-17)18-5-7-19(28)8-6-18/h5-12,17,24H,2-4,13-15H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 531.51 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).