[4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C40H43N5O2 — CID 10304617

About [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 10304617) has the molecular formula C40H43N5O2 and a molecular weight of 625.82 g/mol. Its IUPAC name is [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 10304617
• Molecular Formula: C40H43N5O2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.34
• IUPAC Name: [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: Cc1cccc(OCc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H43N5O2/c1-29-10-9-13-37(38(29)45-30(2)41-42-39(45)34-20-18-33(19-21-34)32-11-5-3-6-12-32)47-28-31-14-16-35(17-15-31)40(46)44-26-22-36(23-27-44)43-24-7-4-8-25-43/h3,5-6,9-21,36H,4,7-8,22-28H2,1-2H3
• InChIKey: YNIKROKUPDMHIM-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 10304617) is [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1cccc(OCc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is YNIKROKUPDMHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N5O2/c1-29-10-9-13-37(38(29)45-30(2)41-42-39(45)34-20-18-33(19-21-34)32-11-5-3-6-12-32)47-28-31-14-16-35(17-15-31)40(46)44-26-22-36(23-27-44)43-24-7-4-8-25-43/h3,5-6,9-21,36H,4,7-8,22-28H2,1-2H3.

What are the key properties of [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

[4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 625.82 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 10304617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).