[[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

C36H39ClF5N3O7S — CID 135155210

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

[[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 135155210) has the molecular formula C36H39ClF5N3O7S and a molecular weight of 788.23 g/mol. Its IUPAC name is [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-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-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 135155210
• Molecular Formula: C36H39ClF5N3O7S
• Molecular Weight: 788.23 g/mol
• Exact Mass: 787.21
• IUPAC Name: [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-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(Cl)c(OC3CCCC3)c2)CC1
• InChI: InChI=1S/C36H39ClF5N3O7S/c37-30-14-11-24(21-31(30)51-27-7-3-4-8-27)35(38,39)32(33(46)44-17-15-25(43)16-18-44)45(52-34(47)36(40,41)42)53(48,49)29-13-10-22-19-28(12-9-23(22)20-29)50-26-5-1-2-6-26/h9-14,19-21,25-27,32H,1-8,15-18,43H2/t32-/m1/s1
• InChIKey: GJMZKNXHHUQSAL-JGCGQSQUSA-N
• XLogP: 7.26
• TPSA: 128.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.23
LogP ≤ 5	7.26
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-chloro-3-cyclopentyloxyphenyl)-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-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (CID 135155210) is [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-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-chloro-3-cyclopentyloxyphenyl)-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-chloro-3-cyclopentyloxyphenyl)-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(Cl)c(OC3CCCC3)c2)CC1.

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

The InChIKey is GJMZKNXHHUQSAL-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H39ClF5N3O7S/c37-30-14-11-24(21-31(30)51-27-7-3-4-8-27)35(38,39)32(33(46)44-17-15-25(43)16-18-44)45(52-34(47)36(40,41)42)53(48,49)29-13-10-22-19-28(12-9-23(22)20-29)50-26-5-1-2-6-26/h9-14,19-21,25-27,32H,1-8,15-18,43H2/t32-/m1/s1.

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

[[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 788.23 g/mol, XLogP of 7.26, 11 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-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135155210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).