3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one

C31H29F4N3O — CID 59314650

IUPAC3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1F)CC2(C)C
InChIInChI=1S/C31H29F4N3O/c1-20-36-28-25(29(39)38(20)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22)18-37(19-30(28,2)3)17-23-14-15-24(16-26(23)32)31(33,34)35/h4-16,27H,17-19H2,1-3H3
InChIKeyHCBLTWRTBFEGGZ-UHFFFAOYSA-N
MW535.59 g/mol
LogP6.64
Rot. Bonds5

About 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one

3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 59314650) has the molecular formula C31H29F4N3O and a molecular weight of 535.59 g/mol. Its IUPAC name is 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one
PubChem CID59314650
Molecular FormulaC31H29F4N3O
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Name3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1F)CC2(C)C
InChIInChI=1S/C31H29F4N3O/c1-20-36-28-25(29(39)38(20)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22)18-37(19-30(28,2)3)17-23-14-15-24(16-26(23)32)31(33,34)35/h4-16,27H,17-19H2,1-3H3
InChIKeyHCBLTWRTBFEGGZ-UHFFFAOYSA-N
XLogP6.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one (CID 59314650) is 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1F)CC2(C)C.
What is the InChIKey of 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HCBLTWRTBFEGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N3O/c1-20-36-28-25(29(39)38(20)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22)18-37(19-30(28,2)3)17-23-14-15-24(16-26(23)32)31(33,34)35/h4-16,27H,17-19H2,1-3H3.
What are the key properties of 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one?
3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 535.59 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,8,8-trimethyl-5,7-dihydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 59314650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).