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

C27H25F4N3O3 — CID 25096223

IUPAC[4-(trifluoromethyl)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(C(F)(F)F)cc1)C2
InChIInChI=1S/C27H25F4N3O3/c1-16-32-23-15-33(26(36)37-21-11-7-19(8-12-21)27(29,30)31)14-13-22(23)25(35)34(16)24(17-3-2-4-17)18-5-9-20(28)10-6-18/h5-12,17,24H,2-4,13-15H2,1H3
InChIKeyDAPGKQTXTRQINY-UHFFFAOYSA-N
MW515.51 g/mol
LogP5.66
Rot. Bonds4

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

[4-(trifluoromethyl)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096223) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is [4-(trifluoromethyl)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-(trifluoromethyl)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096223
Molecular FormulaC27H25F4N3O3
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC Name[4-(trifluoromethyl)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(C(F)(F)F)cc1)C2
InChIInChI=1S/C27H25F4N3O3/c1-16-32-23-15-33(26(36)37-21-11-7-19(8-12-21)27(29,30)31)14-13-22(23)25(35)34(16)24(17-3-2-4-17)18-5-9-20(28)10-6-18/h5-12,17,24H,2-4,13-15H2,1H3
InChIKeyDAPGKQTXTRQINY-UHFFFAOYSA-N
XLogP5.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.66
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-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096223) is [4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(C(F)(F)F)cc1)C2.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is DAPGKQTXTRQINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-16-32-23-15-33(26(36)37-21-11-7-19(8-12-21)27(29,30)31)14-13-22(23)25(35)34(16)24(17-3-2-4-17)18-5-9-20(28)10-6-18/h5-12,17,24H,2-4,13-15H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethyl)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 515.51 g/mol, XLogP of 5.66, 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-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).