[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone

C28H28N4O2 — CID 55803622

IUPAC[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
SMILESCc1ccc(OC2CCN(C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1C
InChIInChI=1S/C28H28N4O2/c1-20-13-14-25(19-21(20)2)34-24-15-17-31(18-16-24)28(33)26-29-27(22-9-5-3-6-10-22)32(30-26)23-11-7-4-8-12-23/h3-14,19,24H,15-18H2,1-2H3
InChIKeyNZJKIVFBROLJKF-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.23
Rot. Bonds5

About [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone

[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone (PubChem CID 55803622) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
PubChem CID55803622
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
SMILESCc1ccc(OC2CCN(C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1C
InChIInChI=1S/C28H28N4O2/c1-20-13-14-25(19-21(20)2)34-24-15-17-31(18-16-24)28(33)26-29-27(22-9-5-3-6-10-22)32(30-26)23-11-7-4-8-12-23/h3-14,19,24H,15-18H2,1-2H3
InChIKeyNZJKIVFBROLJKF-UHFFFAOYSA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone (CID 55803622) is [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone is Cc1ccc(OC2CCN(C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is NZJKIVFBROLJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-13-14-25(19-21(20)2)34-24-15-17-31(18-16-24)28(33)26-29-27(22-9-5-3-6-10-22)32(30-26)23-11-7-4-8-12-23/h3-14,19,24H,15-18H2,1-2H3.
What are the key properties of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 452.56 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 55803622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).