5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C30H27FN6O2 — CID 135417817

IUPAC5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C30H27FN6O2/c31-24-13-11-20(12-14-24)19-37-28-26(34-35-37)29(38)33-27(32-28)23-15-17-36(18-16-23)30(39)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25H,15-19H2,(H,32,33,38)
InChIKeyGMCLYUKKRBGFOC-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.24
Rot. Bonds6

About 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135417817) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135417817
Molecular FormulaC30H27FN6O2
Molecular Weight522.58 g/mol
Exact Mass522.22
IUPAC Name5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C30H27FN6O2/c31-24-13-11-20(12-14-24)19-37-28-26(34-35-37)29(38)33-27(32-28)23-15-17-36(18-16-23)30(39)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25H,15-19H2,(H,32,33,38)
InChIKeyGMCLYUKKRBGFOC-UHFFFAOYSA-N
XLogP4.24
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135417817) is 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(C(c1ccccc1)c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GMCLYUKKRBGFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O2/c31-24-13-11-20(12-14-24)19-37-28-26(34-35-37)29(38)33-27(32-28)23-15-17-36(18-16-23)30(39)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25H,15-19H2,(H,32,33,38).
What are the key properties of 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 522.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135417817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).