2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate

C28H35F3N4O5S — CID 140504481

About 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate

2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate (PubChem CID 140504481) has the molecular formula C28H35F3N4O5S and a molecular weight of 596.67 g/mol. Its IUPAC name is 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate
• PubChem CID: 140504481
• Molecular Formula: C28H35F3N4O5S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.23
• IUPAC Name: 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate
• SMILES: CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCOS(C)(=O)=O)C2)C1
• InChI: InChI=1S/C28H35F3N4O5S/c1-32(26(36)22-6-4-20(5-7-22)21-8-10-23(11-9-21)28(29,30)31)25-13-15-35(19-25)27(37)33(2)24-12-14-34(18-24)16-17-40-41(3,38)39/h4-11,24-25H,12-19H2,1-3H3
• InChIKey: IYKANKSBTDOVTP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 90.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate?

The IUPAC name of 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate (CID 140504481) is 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate is CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCOS(C)(=O)=O)C2)C1.

What is the InChIKey of 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate?

The InChIKey is IYKANKSBTDOVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O5S/c1-32(26(36)22-6-4-20(5-7-22)21-8-10-23(11-9-21)28(29,30)31)25-13-15-35(19-25)27(37)33(2)24-12-14-34(18-24)16-17-40-41(3,38)39/h4-11,24-25H,12-19H2,1-3H3.

What are the key properties of 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate?

2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate has a molecular weight of 596.67 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 140504481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).