4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C26H20F3N7OS — CID 51030532

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

4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51030532) has the molecular formula C26H20F3N7OS and a molecular weight of 535.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
• PubChem CID: 51030532
• Molecular Formula: C26H20F3N7OS
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.14
• IUPAC Name: 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
• SMILES: Cc1ncn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C26H20F3N7OS/c1-15-5-6-17(8-22(15)33-25-34-23(13-38-25)18-4-3-7-30-12-18)24(37)32-20-9-19(26(27,28)29)10-21(11-20)36-14-31-16(2)35-36/h3-14H,1-2H3,(H,32,37)(H,33,34)
• InChIKey: IRABBTBTKJUYTE-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51030532) is 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

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

The canonical SMILES for 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1ncn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(F)(F)F)c2)n1.

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

The InChIKey is IRABBTBTKJUYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7OS/c1-15-5-6-17(8-22(15)33-25-34-23(13-38-25)18-4-3-7-30-12-18)24(37)32-20-9-19(26(27,28)29)10-21(11-20)36-14-31-16(2)35-36/h3-14H,1-2H3,(H,32,37)(H,33,34).

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

4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 535.56 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51030532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).