phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone

C24H28N4O — CID 45483879

IUPACphenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(CCCCn2cc(-c3ccccc3)nn2)CC1
InChIInChI=1S/C24H28N4O/c29-24(22-12-5-2-6-13-22)27-17-14-20(15-18-27)9-7-8-16-28-19-23(25-26-28)21-10-3-1-4-11-21/h1-6,10-13,19-20H,7-9,14-18H2
InChIKeyIBVHLVQHDJDNRK-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.67
Rot. Bonds7

About phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone

phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone (PubChem CID 45483879) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone
PubChem CID45483879
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Namephenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(CCCCn2cc(-c3ccccc3)nn2)CC1
InChIInChI=1S/C24H28N4O/c29-24(22-12-5-2-6-13-22)27-17-14-20(15-18-27)9-7-8-16-28-19-23(25-26-28)21-10-3-1-4-11-21/h1-6,10-13,19-20H,7-9,14-18H2
InChIKeyIBVHLVQHDJDNRK-UHFFFAOYSA-N
XLogP4.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone?
The IUPAC name of phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone (CID 45483879) is phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone is O=C(c1ccccc1)N1CCC(CCCCn2cc(-c3ccccc3)nn2)CC1.
What is the InChIKey of phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone?
The InChIKey is IBVHLVQHDJDNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c29-24(22-12-5-2-6-13-22)27-17-14-20(15-18-27)9-7-8-16-28-19-23(25-26-28)21-10-3-1-4-11-21/h1-6,10-13,19-20H,7-9,14-18H2.
What are the key properties of phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone?
phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone has a molecular weight of 388.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone is sourced from PubChem (CID 45483879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).