(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone

C27H24Cl2N4O — CID 158318006

IUPAC(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone
SMILESO=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3c(Cl)cccc3Cl)cc2)nn1
InChIInChI=1S/C27H24Cl2N4O/c28-23-10-6-11-24(29)26(23)21-14-12-20(13-15-21)25-18-33(31-30-25)27(34)32-16-5-4-9-22(32)17-19-7-2-1-3-8-19/h1-3,6-8,10-15,18,22H,4-5,9,16-17H2
InChIKeyLSPZWHMCPVJNMW-UHFFFAOYSA-N
MW491.42 g/mol
LogP6.98
Rot. Bonds4

About (2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone

(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone (PubChem CID 158318006) has the molecular formula C27H24Cl2N4O and a molecular weight of 491.42 g/mol. Its IUPAC name is (2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone
PubChem CID158318006
Molecular FormulaC27H24Cl2N4O
Molecular Weight491.42 g/mol
Exact Mass490.13
IUPAC Name(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone
SMILESO=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3c(Cl)cccc3Cl)cc2)nn1
InChIInChI=1S/C27H24Cl2N4O/c28-23-10-6-11-24(29)26(23)21-14-12-20(13-15-21)25-18-33(31-30-25)27(34)32-16-5-4-9-22(32)17-19-7-2-1-3-8-19/h1-3,6-8,10-15,18,22H,4-5,9,16-17H2
InChIKeyLSPZWHMCPVJNMW-UHFFFAOYSA-N
XLogP6.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
(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
(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone
CID 72712448
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
methyl 2-benzylazepane-1-carboxylate
CID 102314657
(2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone
CID 81230967
2-(2-benzylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 119183550
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022

Frequently Asked Questions

What is the IUPAC name of (2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone?
The IUPAC name of (2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone (CID 158318006) is (2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone.
What is the SMILES notation for (2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone?
The canonical SMILES for (2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone is O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3c(Cl)cccc3Cl)cc2)nn1.
What is the InChIKey of (2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone?
The InChIKey is LSPZWHMCPVJNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O/c28-23-10-6-11-24(29)26(23)21-14-12-20(13-15-21)25-18-33(31-30-25)27(34)32-16-5-4-9-22(32)17-19-7-2-1-3-8-19/h1-3,6-8,10-15,18,22H,4-5,9,16-17H2.
What are the key properties of (2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone?
(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone has a molecular weight of 491.42 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone is sourced from PubChem (CID 158318006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).