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

C29H25F3N4O3 — CID 59415285

IUPAC[4-(2,2,2-trifluoroethyl)phenyl] 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(CC(F)(F)F)cc1)C2
InChIInChI=1S/C29H25F3N4O3/c30-29(31,32)17-19-11-13-22(14-12-19)39-28(38)35-16-15-23-24(18-35)34-27(33)36(26(23)37)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-18H2,(H2,33,34)
InChIKeyFRKXWOMHMZHLAJ-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.13
Rot. Bonds5

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

[4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415285) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415285
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Name[4-(2,2,2-trifluoroethyl)phenyl] 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(CC(F)(F)F)cc1)C2
InChIInChI=1S/C29H25F3N4O3/c30-29(31,32)17-19-11-13-22(14-12-19)39-28(38)35-16-15-23-24(18-35)34-27(33)36(26(23)37)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-18H2,(H2,33,34)
InChIKeyFRKXWOMHMZHLAJ-UHFFFAOYSA-N
XLogP5.13
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415285) is [4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(2,2,2-trifluoroethyl)phenyl] 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(CC(F)(F)F)cc1)C2.
What is the InChIKey of [4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is FRKXWOMHMZHLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c30-29(31,32)17-19-11-13-22(14-12-19)39-28(38)35-16-15-23-24(18-35)34-27(33)36(26(23)37)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-18H2,(H2,33,34).
What are the key properties of [4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 534.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).