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

C30H27F4N3O2 — CID 25135211

IUPAC3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOC1CN(Cc2ccc(C(F)(F)F)cc2F)Cc2c1nc(C)n(C(c1ccccc1)c1ccccc1)c2=O
InChIInChI=1S/C30H27F4N3O2/c1-19-35-27-24(29(38)37(19)28(20-9-5-3-6-10-20)21-11-7-4-8-12-21)17-36(18-26(27)39-2)16-22-13-14-23(15-25(22)31)30(32,33)34/h3-15,26,28H,16-18H2,1-2H3
InChIKeyZQEIPLGDVCFPIU-UHFFFAOYSA-N
MW537.56 g/mol
LogP6.05
Rot. Bonds6

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

3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 25135211) has the molecular formula C30H27F4N3O2 and a molecular weight of 537.56 g/mol. Its IUPAC name is 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID25135211
Molecular FormulaC30H27F4N3O2
Molecular Weight537.56 g/mol
Exact Mass537.20
IUPAC Name3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOC1CN(Cc2ccc(C(F)(F)F)cc2F)Cc2c1nc(C)n(C(c1ccccc1)c1ccccc1)c2=O
InChIInChI=1S/C30H27F4N3O2/c1-19-35-27-24(29(38)37(19)28(20-9-5-3-6-10-20)21-11-7-4-8-12-21)17-36(18-26(27)39-2)16-22-13-14-23(15-25(22)31)30(32,33)34/h3-15,26,28H,16-18H2,1-2H3
InChIKeyZQEIPLGDVCFPIU-UHFFFAOYSA-N
XLogP6.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 25135211) is 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COC1CN(Cc2ccc(C(F)(F)F)cc2F)Cc2c1nc(C)n(C(c1ccccc1)c1ccccc1)c2=O.
What is the InChIKey of 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZQEIPLGDVCFPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N3O2/c1-19-35-27-24(29(38)37(19)28(20-9-5-3-6-10-20)21-11-7-4-8-12-21)17-36(18-26(27)39-2)16-22-13-14-23(15-25(22)31)30(32,33)34/h3-15,26,28H,16-18H2,1-2H3.
What are the key properties of 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 537.56 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 25135211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).