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

C28H35F3N4O5S — CID 140504481

IUPAC2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate
SMILESCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCOS(C)(=O)=O)C2)C1
InChIInChI=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
InChIKeyIYKANKSBTDOVTP-UHFFFAOYSA-N
MW596.67 g/mol
LogP3.62
Rot. Bonds8

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 Name2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate
PubChem CID140504481
Molecular FormulaC28H35F3N4O5S
Molecular Weight596.67 g/mol
Exact Mass596.23
IUPAC Name2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate
SMILESCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCOS(C)(=O)=O)C2)C1
InChIInChI=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
InChIKeyIYKANKSBTDOVTP-UHFFFAOYSA-N
XLogP3.62
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.67
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).