(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone

C29H31N5O — CID 158318007

IUPAC(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone
SMILESCc1cc(C)c(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cn2)c(C)c1
InChIInChI=1S/C29H31N5O/c1-20-15-21(2)28(22(3)16-20)26-13-12-24(18-30-26)27-19-34(32-31-27)29(35)33-14-8-7-11-25(33)17-23-9-5-4-6-10-23/h4-6,9-10,12-13,15-16,18-19,25H,7-8,11,14,17H2,1-3H3
InChIKeyXFJQUIWEVHEKSS-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.00
Rot. Bonds4

About (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone

(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone (PubChem CID 158318007) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone
PubChem CID158318007
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone
SMILESCc1cc(C)c(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cn2)c(C)c1
InChIInChI=1S/C29H31N5O/c1-20-15-21(2)28(22(3)16-20)26-13-12-24(18-30-26)27-19-34(32-31-27)29(35)33-14-8-7-11-25(33)17-23-9-5-4-6-10-23/h4-6,9-10,12-13,15-16,18-19,25H,7-8,11,14,17H2,1-3H3
InChIKeyXFJQUIWEVHEKSS-UHFFFAOYSA-N
XLogP6.00
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone with MolForge

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Related Compounds

(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone
CID 158318006
[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone
CID 97301456
(2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone
CID 129201707
[4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
CID 53364480
methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate
CID 159931330
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
1-(2-benzylpyrrolidin-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 24688231
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
(2-benzylpyrrolidin-1-yl)-(5-methylpyrazin-2-yl)methanone
CID 42940211
methyl 2-benzylazepane-1-carboxylate
CID 102314657
(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone
CID 72712448
(2-benzylpyrrolidin-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120619708

Frequently Asked Questions

What is the IUPAC name of (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone?
The IUPAC name of (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone (CID 158318007) is (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone.
What is the SMILES notation for (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone?
The canonical SMILES for (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone is Cc1cc(C)c(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cn2)c(C)c1.
What is the InChIKey of (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone?
The InChIKey is XFJQUIWEVHEKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-20-15-21(2)28(22(3)16-20)26-13-12-24(18-30-26)27-19-34(32-31-27)29(35)33-14-8-7-11-25(33)17-23-9-5-4-6-10-23/h4-6,9-10,12-13,15-16,18-19,25H,7-8,11,14,17H2,1-3H3.
What are the key properties of (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone?
(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone has a molecular weight of 465.60 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone is sourced from PubChem (CID 158318007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).