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

C27H26N4O2 — CID 53364533

IUPAC[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C27H26N4O2/c1-33-24-16-14-21(15-17-24)20-10-12-22(13-11-20)25-19-31(29-28-25)27(32)30-18-6-5-9-26(30)23-7-3-2-4-8-23/h2-4,7-8,10-17,19,26H,5-6,9,18H2,1H3
InChIKeyOEHLNQDRVMDXQD-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.82
Rot. Bonds4

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

[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone (PubChem CID 53364533) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone
PubChem CID53364533
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C27H26N4O2/c1-33-24-16-14-21(15-17-24)20-10-12-22(13-11-20)25-19-31(29-28-25)27(32)30-18-6-5-9-26(30)23-7-3-2-4-8-23/h2-4,7-8,10-17,19,26H,5-6,9,18H2,1H3
InChIKeyOEHLNQDRVMDXQD-UHFFFAOYSA-N
XLogP5.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone?
The IUPAC name of [4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone (CID 53364533) is [4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone is COc1ccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)cc1.
What is the InChIKey of [4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone?
The InChIKey is OEHLNQDRVMDXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-33-24-16-14-21(15-17-24)20-10-12-22(13-11-20)25-19-31(29-28-25)27(32)30-18-6-5-9-26(30)23-7-3-2-4-8-23/h2-4,7-8,10-17,19,26H,5-6,9,18H2,1H3.
What are the key properties of [4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone?
[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone has a molecular weight of 438.53 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 53364533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).