[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone

C28H28N4O2 — CID 97301456

IUPAC[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3cn(C(=O)N4CCCC[C@@H]4Cc4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C28H28N4O2/c1-34-26-16-14-23(15-17-26)22-10-12-24(13-11-22)27-20-32(30-29-27)28(33)31-18-6-5-9-25(31)19-21-7-3-2-4-8-21/h2-4,7-8,10-17,20,25H,5-6,9,18-19H2,1H3/t25-/m1/s1
InChIKeyOUPCOAXNGFVFJZ-RUZDIDTESA-N
MW452.56 g/mol
LogP5.69
Rot. Bonds5

About [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone

[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone (PubChem CID 97301456) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone
PubChem CID97301456
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3cn(C(=O)N4CCCC[C@@H]4Cc4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C28H28N4O2/c1-34-26-16-14-23(15-17-26)22-10-12-24(13-11-22)27-20-32(30-29-27)28(33)31-18-6-5-9-25(31)19-21-7-3-2-4-8-21/h2-4,7-8,10-17,20,25H,5-6,9,18-19H2,1H3/t25-/m1/s1
InChIKeyOUPCOAXNGFVFJZ-RUZDIDTESA-N
XLogP5.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone with MolForge

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Related Compounds

(2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone
CID 129201707
(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone
CID 158318006
(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone
CID 158318007
[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
methyl 2-benzylazepane-1-carboxylate
CID 102314657
2-benzyl-N-(3,5-dimethoxyphenyl)piperidine-1-carboxamide
CID 51134992
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
1-[2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone
CID 71917448
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone
CID 97062773
(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone
CID 72712448
[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone?
The IUPAC name of [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone (CID 97301456) is [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone is COc1ccc(-c2ccc(-c3cn(C(=O)N4CCCC[C@@H]4Cc4ccccc4)nn3)cc2)cc1.
What is the InChIKey of [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone?
The InChIKey is OUPCOAXNGFVFJZ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28N4O2/c1-34-26-16-14-23(15-17-26)22-10-12-24(13-11-22)27-20-32(30-29-27)28(33)31-18-6-5-9-25(31)19-21-7-3-2-4-8-21/h2-4,7-8,10-17,20,25H,5-6,9,18-19H2,1H3/t25-/m1/s1.
What are the key properties of [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone?
[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone has a molecular weight of 452.56 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone is sourced from PubChem (CID 97301456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).