N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

C27H29F3N6O2S — CID 58366491

About N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 58366491) has the molecular formula C27H29F3N6O2S and a molecular weight of 558.63 g/mol. Its IUPAC name is N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• PubChem CID: 58366491
• Molecular Formula: C27H29F3N6O2S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.20
• IUPAC Name: N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• SMILES: CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC(C)C)c4OC)ccc3C)nn2)s1
• InChI: InChI=1S/C27H29F3N6O2S/c1-15(2)6-8-17-10-19(27(28,29)30)12-20(24(17)38-5)33-25(37)18-9-7-16(3)22(11-18)36-14-21(34-35-36)23-13-32-26(31-4)39-23/h7,9-15H,6,8H2,1-5H3,(H,31,32)(H,33,37)
• InChIKey: CWWZXGTUCKIIPF-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The IUPAC name of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 58366491) is N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

What is the SMILES notation for N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The canonical SMILES for N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC(C)C)c4OC)ccc3C)nn2)s1.

What is the InChIKey of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The InChIKey is CWWZXGTUCKIIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2S/c1-15(2)6-8-17-10-19(27(28,29)30)12-20(24(17)38-5)33-25(37)18-9-7-16(3)22(11-18)36-14-21(34-35-36)23-13-32-26(31-4)39-23/h7,9-15H,6,8H2,1-5H3,(H,31,32)(H,33,37).

What are the key properties of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 558.63 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 58366491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).