[4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C26H31F4N3O4 — CID 25094633

IUPAC[4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOCC(c1ccc(F)cc1)n1c(C)nc2c(c1=O)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C26H31F4N3O4/c1-3-36-15-23(17-4-8-19(27)9-5-17)33-16(2)31-22-14-32(13-12-21(22)24(33)34)25(35)37-20-10-6-18(7-11-20)26(28,29)30/h4-5,8-9,18,20,23H,3,6-7,10-15H2,1-2H3
InChIKeyGJYKZUCWBAXJTR-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.93
Rot. Bonds6

About [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25094633) has the molecular formula C26H31F4N3O4 and a molecular weight of 525.54 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25094633
Molecular FormulaC26H31F4N3O4
Molecular Weight525.54 g/mol
Exact Mass525.23
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOCC(c1ccc(F)cc1)n1c(C)nc2c(c1=O)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C26H31F4N3O4/c1-3-36-15-23(17-4-8-19(27)9-5-17)33-16(2)31-22-14-32(13-12-21(22)24(33)34)25(35)37-20-10-6-18(7-11-20)26(28,29)30/h4-5,8-9,18,20,23H,3,6-7,10-15H2,1-2H3
InChIKeyGJYKZUCWBAXJTR-UHFFFAOYSA-N
XLogP4.93
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25094633) is [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCOCC(c1ccc(F)cc1)n1c(C)nc2c(c1=O)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is GJYKZUCWBAXJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N3O4/c1-3-36-15-23(17-4-8-19(27)9-5-17)33-16(2)31-22-14-32(13-12-21(22)24(33)34)25(35)37-20-10-6-18(7-11-20)26(28,29)30/h4-5,8-9,18,20,23H,3,6-7,10-15H2,1-2H3.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 525.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] 3-[2-ethoxy-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25094633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).