N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide

C33H32N4O4 — CID 98104799

About N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide

N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide (PubChem CID 98104799) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide
• PubChem CID: 98104799
• Molecular Formula: C33H32N4O4
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.24
• IUPAC Name: N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide
• SMILES: COc1ccc([C@@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2cccc(NC(=O)c3ccccc3C)c2)cc1OC
• InChI: InChI=1S/C33H32N4O4/c1-21-13-16-26(17-14-21)37-33(24-15-18-29(40-4)30(19-24)41-5)36(31(35-37)23(3)38)27-11-8-10-25(20-27)34-32(39)28-12-7-6-9-22(28)2/h6-20,33H,1-5H3,(H,34,39)/t33-/m0/s1
• InChIKey: MDCDBKIPHDNAGV-XIFFEERXSA-N
• XLogP: 6.50
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide?

The IUPAC name of N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide (CID 98104799) is N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide.

What is the SMILES notation for N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide?

The canonical SMILES for N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide is COc1ccc([C@@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2cccc(NC(=O)c3ccccc3C)c2)cc1OC.

What is the InChIKey of N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide?

The InChIKey is MDCDBKIPHDNAGV-XIFFEERXSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-21-13-16-26(17-14-21)37-33(24-15-18-29(40-4)30(19-24)41-5)36(31(35-37)23(3)38)27-11-8-10-25(20-27)34-32(39)28-12-7-6-9-22(28)2/h6-20,33H,1-5H3,(H,34,39)/t33-/m0/s1.

What are the key properties of N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide?

N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide has a molecular weight of 548.64 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 98104799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).