[[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

C36H33ClF5N3O6S — CID 146196456

About [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

[[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 146196456) has the molecular formula C36H33ClF5N3O6S and a molecular weight of 766.19 g/mol. Its IUPAC name is [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 146196456
• Molecular Formula: C36H33ClF5N3O6S
• Molecular Weight: 766.19 g/mol
• Exact Mass: 765.17
• IUPAC Name: [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: N[C@@H]1CCN(C(=O)[C@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C1
• InChI: InChI=1S/C36H33ClF5N3O6S/c37-27-13-7-23(8-14-27)22-5-11-26(12-6-22)35(38,39)32(33(46)44-18-17-28(43)21-44)45(51-34(47)36(40,41)42)52(48,49)31-16-10-24-19-30(15-9-25(24)20-31)50-29-3-1-2-4-29/h5-16,19-20,28-29,32H,1-4,17-18,21,43H2/t28-,32+/m1/s1
• InChIKey: YDIHXEHXNBYACQ-NSJVFKKDSA-N
• XLogP: 7.21
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.19
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (CID 146196456) is [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is N[C@@H]1CCN(C(=O)[C@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C1.

What is the InChIKey of [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is YDIHXEHXNBYACQ-NSJVFKKDSA-N. The full InChI is InChI=1S/C36H33ClF5N3O6S/c37-27-13-7-23(8-14-27)22-5-11-26(12-6-22)35(38,39)32(33(46)44-18-17-28(43)21-44)45(51-34(47)36(40,41)42)52(48,49)31-16-10-24-19-30(15-9-25(24)20-31)50-29-3-1-2-4-29/h5-16,19-20,28-29,32H,1-4,17-18,21,43H2/t28-,32+/m1/s1.

What are the key properties of [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

[[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 766.19 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146196456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).