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

C28H29F3N4O3 — CID 25097462

IUPAC[4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C28H29F3N4O3/c29-28(30,31)20-11-13-21(14-12-20)38-27(37)34-16-15-22-23(17-34)33-26(32)35(25(22)36)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-21,24H,11-17H2,(H2,32,33)
InChIKeyZIYTWCCYPMOLJL-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.08
Rot. Bonds4

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

[4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25097462) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25097462
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C28H29F3N4O3/c29-28(30,31)20-11-13-21(14-12-20)38-27(37)34-16-15-22-23(17-34)33-26(32)35(25(22)36)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-21,24H,11-17H2,(H2,32,33)
InChIKeyZIYTWCCYPMOLJL-UHFFFAOYSA-N
XLogP5.08
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25097462) is [4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is ZIYTWCCYPMOLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c29-28(30,31)20-11-13-21(14-12-20)38-27(37)34-16-15-22-23(17-34)33-26(32)35(25(22)36)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-21,24H,11-17H2,(H2,32,33).
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 526.56 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25097462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).