N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide

C30H36F4N4O3S — CID 166725117

About N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide

N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide (PubChem CID 166725117) has the molecular formula C30H36F4N4O3S and a molecular weight of 608.70 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide
• PubChem CID: 166725117
• Molecular Formula: C30H36F4N4O3S
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.24
• IUPAC Name: N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide
• SMILES: C/N=C(\NC(C)CC(=O)NCC1CCC1)C12CC(N(Cc3ccc(C(F)(F)F)cc3)S(=O)(=O)c3ccc(F)cc3)(C1)C2
• InChI: InChI=1S/C30H36F4N4O3S/c1-20(14-26(39)36-15-21-4-3-5-21)37-27(35-2)28-17-29(18-28,19-28)38(42(40,41)25-12-10-24(31)11-13-25)16-22-6-8-23(9-7-22)30(32,33)34/h6-13,20-21H,3-5,14-19H2,1-2H3,(H,35,37)(H,36,39)
• InChIKey: BJTRLWXSLWDGSN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	5.27
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 N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide?

The IUPAC name of N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide (CID 166725117) is N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide.

What is the SMILES notation for N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide?

The canonical SMILES for N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide is C/N=C(\NC(C)CC(=O)NCC1CCC1)C12CC(N(Cc3ccc(C(F)(F)F)cc3)S(=O)(=O)c3ccc(F)cc3)(C1)C2.

What is the InChIKey of N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide?

The InChIKey is BJTRLWXSLWDGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N4O3S/c1-20(14-26(39)36-15-21-4-3-5-21)37-27(35-2)28-17-29(18-28,19-28)38(42(40,41)25-12-10-24(31)11-13-25)16-22-6-8-23(9-7-22)30(32,33)34/h6-13,20-21H,3-5,14-19H2,1-2H3,(H,35,37)(H,36,39).

What are the key properties of N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide?

N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide has a molecular weight of 608.70 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclobutylmethyl)-3-[[C-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylcarbonimidoyl]amino]butanamide is sourced from PubChem (CID 166725117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).