N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C33H44N6O2 — CID 58366385

About N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366385) has the molecular formula C33H44N6O2 and a molecular weight of 556.76 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58366385
• Molecular Formula: C33H44N6O2
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.35
• IUPAC Name: N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: COc1c(CCCC(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(C)(C)C
• InChI: InChI=1S/C33H44N6O2/c1-21-13-14-24(17-29(21)39-20-28(36-37-39)26-19-34-38(9)22(26)2)31(40)35-25-16-23(12-11-15-32(3,4)5)30(41-10)27(18-25)33(6,7)8/h13-14,16-20H,11-12,15H2,1-10H3,(H,35,40)
• InChIKey: OBOIIYGMJKFUDV-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 86.86 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	556.76
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366385) is N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(CCCC(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(C)(C)C.

What is the InChIKey of N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is OBOIIYGMJKFUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O2/c1-21-13-14-24(17-29(21)39-20-28(36-37-39)26-19-34-38(9)22(26)2)31(40)35-25-16-23(12-11-15-32(3,4)5)30(41-10)27(18-25)33(6,7)8/h13-14,16-20H,11-12,15H2,1-10H3,(H,35,40).

What are the key properties of N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 556.76 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).