3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C26H23F6N3O2 — CID 25095453

IUPAC3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C26H23F6N3O2/c1-16-33-20-15-34(22(36)14-21(25(27,28)29)26(30,31)32)13-12-19(20)24(37)35(16)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21,23H,12-15H2,1H3
InChIKeyZBVRBKYNIBIZIY-UHFFFAOYSA-N
MW523.48 g/mol
LogP5.21
Rot. Bonds5

About 3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 25095453) has the molecular formula C26H23F6N3O2 and a molecular weight of 523.48 g/mol. Its IUPAC name is 3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID25095453
Molecular FormulaC26H23F6N3O2
Molecular Weight523.48 g/mol
Exact Mass523.17
IUPAC Name3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C26H23F6N3O2/c1-16-33-20-15-34(22(36)14-21(25(27,28)29)26(30,31)32)13-12-19(20)24(37)35(16)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21,23H,12-15H2,1H3
InChIKeyZBVRBKYNIBIZIY-UHFFFAOYSA-N
XLogP5.21
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 25095453) is 3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZBVRBKYNIBIZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N3O2/c1-16-33-20-15-34(22(36)14-21(25(27,28)29)26(30,31)32)13-12-19(20)24(37)35(16)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21,23H,12-15H2,1H3.
What are the key properties of 3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 523.48 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 25095453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).