[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

C35H33ClF5N3O6S2 — CID 146196723

About [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 146196723) has the molecular formula C35H33ClF5N3O6S2 and a molecular weight of 786.24 g/mol. Its IUPAC name is [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 146196723
• Molecular Formula: C35H33ClF5N3O6S2
• Molecular Weight: 786.24 g/mol
• Exact Mass: 785.14
• IUPAC Name: [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: NC1CCN(C(=O)[C@@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)s3)cc2)CC1
• InChI: InChI=1S/C35H33ClF5N3O6S2/c36-30-14-13-29(51-30)21-5-9-24(10-6-21)34(37,38)31(32(45)43-17-15-25(42)16-18-43)44(50-33(46)35(39,40)41)52(47,48)28-12-8-22-19-27(11-7-23(22)20-28)49-26-3-1-2-4-26/h5-14,19-20,25-26,31H,1-4,15-18,42H2/t31-/m1/s1
• InChIKey: LFIZFINWCRIZGV-WJOKGBTCSA-N
• XLogP: 7.66
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.24
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (CID 146196723) is [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is NC1CCN(C(=O)[C@@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)s3)cc2)CC1.

What is the InChIKey of [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is LFIZFINWCRIZGV-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H33ClF5N3O6S2/c36-30-14-13-29(51-30)21-5-9-24(10-6-21)34(37,38)31(32(45)43-17-15-25(42)16-18-43)44(50-33(46)35(39,40)41)52(47,48)28-12-8-22-19-27(11-7-23(22)20-28)49-26-3-1-2-4-26/h5-14,19-20,25-26,31H,1-4,15-18,42H2/t31-/m1/s1.

What are the key properties of [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 786.24 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(5-chlorothiophen-2-yl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146196723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).