3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide

C26H29F7N4O3S — CID 166725332

About 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide

3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide (PubChem CID 166725332) has the molecular formula C26H29F7N4O3S and a molecular weight of 610.60 g/mol. Its IUPAC name is 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide.

Molecular Properties

• Compound Name: 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide
• PubChem CID: 166725332
• Molecular Formula: C26H29F7N4O3S
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.18
• IUPAC Name: 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide
• SMILES: C=C(CCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1)/C(=N/C)NCCC(=O)NCCC(F)(F)F
• InChI: InChI=1S/C26H29F7N4O3S/c1-18(24(34-2)36-14-11-23(38)35-15-13-25(28,29)30)12-16-37(41(39,40)22-9-7-21(27)8-10-22)17-19-3-5-20(6-4-19)26(31,32)33/h3-10H,1,11-17H2,2H3,(H,34,36)(H,35,38)
• InChIKey: MCYADSAHZUUMHY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide?

The IUPAC name of 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide (CID 166725332) is 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide.

What is the SMILES notation for 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide?

The canonical SMILES for 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide is C=C(CCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1)/C(=N/C)NCCC(=O)NCCC(F)(F)F.

What is the InChIKey of 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide?

The InChIKey is MCYADSAHZUUMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F7N4O3S/c1-18(24(34-2)36-14-11-23(38)35-15-13-25(28,29)30)12-16-37(41(39,40)22-9-7-21(27)8-10-22)17-19-3-5-20(6-4-19)26(31,32)33/h3-10H,1,11-17H2,2H3,(H,34,36)(H,35,38).

What are the key properties of 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide?

3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide has a molecular weight of 610.60 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]-N-(3,3,3-trifluoropropyl)propanamide is sourced from PubChem (CID 166725332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).