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

C28H22F4N4O4 — CID 25094359

IUPAC[2-fluoro-4-(trifluoromethoxy)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(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C28H22F4N4O4/c29-21-15-19(40-28(30,31)32)11-12-23(21)39-27(38)35-14-13-20-22(16-35)34-26(33)36(25(20)37)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,24H,13-14,16H2,(H2,33,34)
InChIKeyDOVYNYAHKFNJBB-UHFFFAOYSA-N
MW554.50 g/mol
LogP5.06
Rot. Bonds5

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

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25094359) has the molecular formula C28H22F4N4O4 and a molecular weight of 554.50 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25094359
Molecular FormulaC28H22F4N4O4
Molecular Weight554.50 g/mol
Exact Mass554.16
IUPAC Name[2-fluoro-4-(trifluoromethoxy)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(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C28H22F4N4O4/c29-21-15-19(40-28(30,31)32)11-12-23(21)39-27(38)35-14-13-20-22(16-35)34-26(33)36(25(20)37)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,24H,13-14,16H2,(H2,33,34)
InChIKeyDOVYNYAHKFNJBB-UHFFFAOYSA-N
XLogP5.06
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25094359) is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)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(OC(F)(F)F)cc1F)C2.
What is the InChIKey of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is DOVYNYAHKFNJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O4/c29-21-15-19(40-28(30,31)32)11-12-23(21)39-27(38)35-14-13-20-22(16-35)34-26(33)36(25(20)37)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,24H,13-14,16H2,(H2,33,34).
What are the key properties of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 554.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25094359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).