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

C24H29FN6O — CID 143498254

IUPAC5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESC=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[nH]2)CC1
InChIInChI=1S/C24H29FN6O/c1-16(18-7-3-2-4-8-18)30-12-10-19(11-13-30)22-26-23-21(24(32)27-22)28-29-31(23)15-17-6-5-9-20(25)14-17/h5-6,9,14,18-19H,1-4,7-8,10-13,15H2,(H,26,27,32)
InChIKeyYJHDXZQSFHPCNN-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.98
Rot. Bonds5

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

5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 143498254) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID143498254
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESC=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[nH]2)CC1
InChIInChI=1S/C24H29FN6O/c1-16(18-7-3-2-4-8-18)30-12-10-19(11-13-30)22-26-23-21(24(32)27-22)28-29-31(23)15-17-6-5-9-20(25)14-17/h5-6,9,14,18-19H,1-4,7-8,10-13,15H2,(H,26,27,32)
InChIKeyYJHDXZQSFHPCNN-UHFFFAOYSA-N
XLogP3.98
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584773
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470113
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418152
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477742
3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584581
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477501
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417817
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135481308
3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135617353
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 143498254) is 5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is C=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YJHDXZQSFHPCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-16(18-7-3-2-4-8-18)30-12-10-19(11-13-30)22-26-23-21(24(32)27-22)28-29-31(23)15-17-6-5-9-20(25)14-17/h5-6,9,14,18-19H,1-4,7-8,10-13,15H2,(H,26,27,32).
What are the key properties of 5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 436.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 143498254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).