3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C30H28F3N3O — CID 162585272

IUPAC3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1ccc(F)c(C(C)(F)F)c1)CC2
InChIInChI=1S/C30H28F3N3O/c1-20-34-27-15-16-35(18-21-13-14-26(31)25(17-21)30(2,32)33)19-24(27)29(37)36(20)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17,28H,15-16,18-19H2,1-2H3
InChIKeyHKMZZPZKOJUION-UHFFFAOYSA-N
MW503.57 g/mol
LogP6.00
Rot. Bonds6

About 3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 162585272) has the molecular formula C30H28F3N3O and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID162585272
Molecular FormulaC30H28F3N3O
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1ccc(F)c(C(C)(F)F)c1)CC2
InChIInChI=1S/C30H28F3N3O/c1-20-34-27-15-16-35(18-21-13-14-26(31)25(17-21)30(2,32)33)19-24(27)29(37)36(20)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17,28H,15-16,18-19H2,1-2H3
InChIKeyHKMZZPZKOJUION-UHFFFAOYSA-N
XLogP6.00
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 162585272) is 3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1ccc(F)c(C(C)(F)F)c1)CC2.
What is the InChIKey of 3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HKMZZPZKOJUION-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O/c1-20-34-27-15-16-35(18-21-13-14-26(31)25(17-21)30(2,32)33)19-24(27)29(37)36(20)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17,28H,15-16,18-19H2,1-2H3.
What are the key properties of 3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 503.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 162585272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).