1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide

C25H29N5O3 — CID 56524012

About 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide

1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 56524012) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 56524012
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2n[nH]c(CNC(=O)C3CCCN(C(=O)c4cc(C)cc(C)c4)C3)n2)cc1
• InChI: InChI=1S/C25H29N5O3/c1-16-11-17(2)13-20(12-16)25(32)30-10-4-5-19(15-30)24(31)26-14-22-27-23(29-28-22)18-6-8-21(33-3)9-7-18/h6-9,11-13,19H,4-5,10,14-15H2,1-3H3,(H,26,31)(H,27,28,29)
• InChIKey: YBQJJROUYLVPFO-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (CID 56524012) is 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is COc1ccc(-c2n[nH]c(CNC(=O)C3CCCN(C(=O)c4cc(C)cc(C)c4)C3)n2)cc1.

What is the InChIKey of 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?

The InChIKey is YBQJJROUYLVPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16-11-17(2)13-20(12-16)25(32)30-10-4-5-19(15-30)24(31)26-14-22-27-23(29-28-22)18-6-8-21(33-3)9-7-18/h6-9,11-13,19H,4-5,10,14-15H2,1-3H3,(H,26,31)(H,27,28,29).

What are the key properties of 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?

1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 56524012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).