N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide

C27H35F3N4O4S — CID 68637442

About N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide

N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide (PubChem CID 68637442) has the molecular formula C27H35F3N4O4S and a molecular weight of 568.66 g/mol. Its IUPAC name is N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide.

Molecular Properties

• Compound Name: N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide
• PubChem CID: 68637442
• Molecular Formula: C27H35F3N4O4S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.23
• IUPAC Name: N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide
• SMILES: CC(C)N(C)C1CCC(NC(=O)CC(=O)Nc2cc(C(F)(F)F)ccc2N)C(CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C27H35F3N4O4S/c1-17(2)34(3)20-10-12-23(18(13-20)16-39(37,38)21-7-5-4-6-8-21)32-25(35)15-26(36)33-24-14-19(27(28,29)30)9-11-22(24)31/h4-9,11,14,17-18,20,23H,10,12-13,15-16,31H2,1-3H3,(H,32,35)(H,33,36)
• InChIKey: QVCPTZKQISKWLI-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide?

The IUPAC name of N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide (CID 68637442) is N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide.

What is the SMILES notation for N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide?

The canonical SMILES for N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide is CC(C)N(C)C1CCC(NC(=O)CC(=O)Nc2cc(C(F)(F)F)ccc2N)C(CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide?

The InChIKey is QVCPTZKQISKWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O4S/c1-17(2)34(3)20-10-12-23(18(13-20)16-39(37,38)21-7-5-4-6-8-21)32-25(35)15-26(36)33-24-14-19(27(28,29)30)9-11-22(24)31/h4-9,11,14,17-18,20,23H,10,12-13,15-16,31H2,1-3H3,(H,32,35)(H,33,36).

What are the key properties of N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide?

N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide has a molecular weight of 568.66 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide is sourced from PubChem (CID 68637442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).