N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide

C35H32F3N5O6S — CID 126690504

About N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide

N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide (PubChem CID 126690504) has the molecular formula C35H32F3N5O6S and a molecular weight of 707.73 g/mol. Its IUPAC name is N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
• PubChem CID: 126690504
• Molecular Formula: C35H32F3N5O6S
• Molecular Weight: 707.73 g/mol
• Exact Mass: 707.20
• IUPAC Name: N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(Cc3ccc(-c4noc(NSc5ccc(C)cc5)n4)cc3)CC(O)O)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H32F3N5O6S/c1-21-3-15-28(16-4-21)50-42-34-40-32(41-49-34)23-7-5-22(6-8-23)19-43(20-31(45)46)33(47)24-9-12-26(13-10-24)39-30(44)17-25-11-14-27(48-2)18-29(25)35(36,37)38/h3-16,18,31,45-46H,17,19-20H2,1-2H3,(H,39,44)(H,40,41,42)
• InChIKey: XRADASLWXBSBAR-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 150.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.73
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide?

The IUPAC name of N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide (CID 126690504) is N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide.

What is the SMILES notation for N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide?

The canonical SMILES for N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide is COc1ccc(CC(=O)Nc2ccc(C(=O)N(Cc3ccc(-c4noc(NSc5ccc(C)cc5)n4)cc3)CC(O)O)cc2)c(C(F)(F)F)c1.

What is the InChIKey of N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide?

The InChIKey is XRADASLWXBSBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N5O6S/c1-21-3-15-28(16-4-21)50-42-34-40-32(41-49-34)23-7-5-22(6-8-23)19-43(20-31(45)46)33(47)24-9-12-26(13-10-24)39-30(44)17-25-11-14-27(48-2)18-29(25)35(36,37)38/h3-16,18,31,45-46H,17,19-20H2,1-2H3,(H,39,44)(H,40,41,42).

What are the key properties of N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide?

N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide has a molecular weight of 707.73 g/mol, XLogP of 6.33, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 126690504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).