N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide

C28H25F4N5O5S — CID 44911456

About N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 44911456) has the molecular formula C28H25F4N5O5S and a molecular weight of 619.60 g/mol. Its IUPAC name is N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 44911456
• Molecular Formula: C28H25F4N5O5S
• Molecular Weight: 619.60 g/mol
• Exact Mass: 619.15
• IUPAC Name: N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC
• InChI: InChI=1S/C28H25F4N5O5S/c1-40-21-11-16(12-22(41-2)25(21)42-3)26(39)33-14-23-35-36-27(37(23)18-8-6-7-17(13-18)28(30,31)32)43-15-24(38)34-20-10-5-4-9-19(20)29/h4-13H,14-15H2,1-3H3,(H,33,39)(H,34,38)
• InChIKey: LNRWXCJNWSHKDB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide (CID 44911456) is N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC.

What is the InChIKey of N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide?

The InChIKey is LNRWXCJNWSHKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O5S/c1-40-21-11-16(12-22(41-2)25(21)42-3)26(39)33-14-23-35-36-27(37(23)18-8-6-7-17(13-18)28(30,31)32)43-15-24(38)34-20-10-5-4-9-19(20)29/h4-13H,14-15H2,1-3H3,(H,33,39)(H,34,38).

What are the key properties of N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide?

N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 619.60 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 44911456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).