[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone

C25H31N7O2 — CID 55852432

IUPAC[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCN(c4cc(C)nc5ncnn45)CC3)C2)c1
InChIInChI=1S/C25H31N7O2/c1-17-11-18(2)13-21(12-17)24(34)31-6-4-5-20(15-31)23(33)30-9-7-29(8-10-30)22-14-19(3)28-25-26-16-27-32(22)25/h11-14,16,20H,4-10,15H2,1-3H3
InChIKeyJHIJYMHHMNHCLT-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.25
Rot. Bonds3

About [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone

[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone (PubChem CID 55852432) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
PubChem CID55852432
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCN(c4cc(C)nc5ncnn45)CC3)C2)c1
InChIInChI=1S/C25H31N7O2/c1-17-11-18(2)13-21(12-17)24(34)31-6-4-5-20(15-31)23(33)30-9-7-29(8-10-30)22-14-19(3)28-25-26-16-27-32(22)25/h11-14,16,20H,4-10,15H2,1-3H3
InChIKeyJHIJYMHHMNHCLT-UHFFFAOYSA-N
XLogP2.25
TPSA86.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119872438
(3S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 94173217
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55792197
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 55678130
furan-2-yl-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 646747
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 55940834
(3S)-N-(cyclohexylmethyl)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 51687450
(3S)-N-cyclopentyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 51687580
(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952489
(3-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 38014441
[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55853214
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 55794212

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone (CID 55852432) is [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone is Cc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCN(c4cc(C)nc5ncnn45)CC3)C2)c1.
What is the InChIKey of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The InChIKey is JHIJYMHHMNHCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-17-11-18(2)13-21(12-17)24(34)31-6-4-5-20(15-31)23(33)30-9-7-29(8-10-30)22-14-19(3)28-25-26-16-27-32(22)25/h11-14,16,20H,4-10,15H2,1-3H3.
What are the key properties of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone has a molecular weight of 461.57 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 55852432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).