N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide

C26H26F3N7O2S — CID 25172656

About N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide

N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 25172656) has the molecular formula C26H26F3N7O2S and a molecular weight of 557.60 g/mol. Its IUPAC name is N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 25172656
• Molecular Formula: C26H26F3N7O2S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.18
• IUPAC Name: N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
• SMILES: CC(=O)Nc1ncc(-c2cn(-c3cc(NC(=O)c4cc(CNC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C26H26F3N7O2S/c1-14(2)30-11-17-7-18(9-19(8-17)26(27,28)29)24(38)33-20-6-5-15(3)22(10-20)36-13-21(34-35-36)23-12-31-25(39-23)32-16(4)37/h5-10,12-14,30H,11H2,1-4H3,(H,33,38)(H,31,32,37)
• InChIKey: UACWRUXOZMKTTA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide (CID 25172656) is N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(NC(=O)c4cc(CNC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.

What is the InChIKey of N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide?

The InChIKey is UACWRUXOZMKTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2S/c1-14(2)30-11-17-7-18(9-19(8-17)26(27,28)29)24(38)33-20-6-5-15(3)22(10-20)36-13-21(34-35-36)23-12-31-25(39-23)32-16(4)37/h5-10,12-14,30H,11H2,1-4H3,(H,33,38)(H,31,32,37).

What are the key properties of N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide?

N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 557.60 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25172656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).