tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C34H43F3N4O7S — CID 157259194

About tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 157259194) has the molecular formula C34H43F3N4O7S and a molecular weight of 708.80 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
• PubChem CID: 157259194
• Molecular Formula: C34H43F3N4O7S
• Molecular Weight: 708.80 g/mol
• Exact Mass: 708.28
• IUPAC Name: tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)C(CCCCNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C34H43F3N4O7S/c1-22-11-13-23(14-12-22)27-21-28(34(35,36)37)39-41(27)25-15-17-26(18-16-25)49(45,46)40-30(43)24(20-29(42)47-32(2,3)4)10-8-9-19-38-31(44)48-33(5,6)7/h11-18,21,24H,8-10,19-20H2,1-7H3,(H,38,44)(H,40,43)
• InChIKey: JJAOEHHYVBOONI-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.80
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?

The IUPAC name of tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 157259194) is tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

What is the SMILES notation for tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?

The canonical SMILES for tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)C(CCCCNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?

The InChIKey is JJAOEHHYVBOONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N4O7S/c1-22-11-13-23(14-12-22)27-21-28(34(35,36)37)39-41(27)25-15-17-26(18-16-25)49(45,46)40-30(43)24(20-29(42)47-32(2,3)4)10-8-9-19-38-31(44)48-33(5,6)7/h11-18,21,24H,8-10,19-20H2,1-7H3,(H,38,44)(H,40,43).

What are the key properties of tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?

tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 708.80 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 157259194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).