N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C26H29ClF3N5O3S — CID 126163783

About N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 126163783) has the molecular formula C26H29ClF3N5O3S and a molecular weight of 584.06 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• PubChem CID: 126163783
• Molecular Formula: C26H29ClF3N5O3S
• Molecular Weight: 584.06 g/mol
• Exact Mass: 583.16
• IUPAC Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• SMILES: CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C26H29ClF3N5O3S/c1-5-35-22(12-31-23(36)13-38-21-10-16(4)6-8-18(21)15(2)3)33-34-25(35)39-14-24(37)32-20-11-17(26(28,29)30)7-9-19(20)27/h6-11,15H,5,12-14H2,1-4H3,(H,31,36)(H,32,37)
• InChIKey: MVLCIEDTZYCNDD-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.06
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 126163783) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The InChIKey is MVLCIEDTZYCNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O3S/c1-5-35-22(12-31-23(36)13-38-21-10-16(4)6-8-18(21)15(2)3)33-34-25(35)39-14-24(37)32-20-11-17(26(28,29)30)7-9-19(20)27/h6-11,15H,5,12-14H2,1-4H3,(H,31,36)(H,32,37).

What are the key properties of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 584.06 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 126163783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).