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

C34H35ClF5N3O6S — CID 146196657

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

[[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 146196657) has the molecular formula C34H35ClF5N3O6S and a molecular weight of 744.18 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]-[4-(cyclohexylmethoxy)phenyl]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]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 146196657
• Molecular Formula: C34H35ClF5N3O6S
• Molecular Weight: 744.18 g/mol
• Exact Mass: 743.19
• IUPAC Name: [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: N[C@@H]1CCN(C(=O)[C@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C1
• InChI: InChI=1S/C34H35ClF5N3O6S/c35-26-12-8-24(9-13-26)23-6-10-25(11-7-23)33(36,37)30(31(44)42-19-18-27(41)20-42)43(49-32(45)34(38,39)40)50(46,47)29-16-14-28(15-17-29)48-21-22-4-2-1-3-5-22/h6-17,22,27,30H,1-5,18-21,41H2/t27-,30+/m1/s1
• InChIKey: FQLJBWPICSNOJD-OFSOJUDTSA-N
• XLogP: 6.70
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.18
LogP ≤ 5	6.70
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]-[4-(cyclohexylmethoxy)phenyl]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]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 146196657) is [[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]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]-[4-(cyclohexylmethoxy)phenyl]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]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate is N[C@@H]1CCN(C(=O)[C@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)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]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is FQLJBWPICSNOJD-OFSOJUDTSA-N. The full InChI is InChI=1S/C34H35ClF5N3O6S/c35-26-12-8-24(9-13-26)23-6-10-25(11-7-23)33(36,37)30(31(44)42-19-18-27(41)20-42)43(49-32(45)34(38,39)40)50(46,47)29-16-14-28(15-17-29)48-21-22-4-2-1-3-5-22/h6-17,22,27,30H,1-5,18-21,41H2/t27-,30+/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]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

[[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 744.18 g/mol, XLogP of 6.70, 11 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]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146196657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).