(4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone

C24H29N7O — CID 90600251

IUPAC(4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N7O/c32-24(30-10-6-20(7-11-30)14-19-4-2-1-3-5-19)21-8-12-29(13-9-21)22-15-23(27-17-26-22)31-18-25-16-28-31/h1-5,15-18,20-21H,6-14H2
InChIKeyFIVGDDSGJMRUIX-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.76
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone

(4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 90600251) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
PubChem CID90600251
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name(4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N7O/c32-24(30-10-6-20(7-11-30)14-19-4-2-1-3-5-19)21-8-12-29(13-9-21)22-15-23(27-17-26-22)31-18-25-16-28-31/h1-5,15-18,20-21H,6-14H2
InChIKeyFIVGDDSGJMRUIX-UHFFFAOYSA-N
XLogP2.76
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-phenylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600264
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90600379
(4-methylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600249
4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 90600459
(4-ethylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600260
N-benzyl-N-phenyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600370
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600269
N-ethyl-N-phenyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600377
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600565
1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 90600458
1-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperidine-4-carboxamide
CID 121168325
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600537

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (CID 90600251) is (4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is O=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The InChIKey is FIVGDDSGJMRUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c32-24(30-10-6-20(7-11-30)14-19-4-2-1-3-5-19)21-8-12-29(13-9-21)22-15-23(27-17-26-22)31-18-25-16-28-31/h1-5,15-18,20-21H,6-14H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 431.54 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 90600251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).