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

C31H31BrF5N3O6S — CID 135155059

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

[[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 135155059) has the molecular formula C31H31BrF5N3O6S and a molecular weight of 748.57 g/mol. Its IUPAC name is [[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 135155059
• Molecular Formula: C31H31BrF5N3O6S
• Molecular Weight: 748.57 g/mol
• Exact Mass: 747.10
• IUPAC Name: [[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: N[C@H]1CCCN(C(=O)[C@@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1
• InChI: InChI=1S/C31H31BrF5N3O6S/c32-22-11-9-21(10-12-22)30(33,34)27(28(41)39-15-3-4-23(38)18-39)40(46-29(42)31(35,36)37)47(43,44)26-14-8-19-16-25(13-7-20(19)17-26)45-24-5-1-2-6-24/h7-14,16-17,23-24,27H,1-6,15,18,38H2/t23-,27+/m0/s1
• InChIKey: DSXRNZOXYGTBON-WNCULLNHSA-N
• XLogP: 6.05
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.57
LogP ≤ 5	6.05
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 [[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (CID 135155059) is [[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is N[C@H]1CCCN(C(=O)[C@@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1.

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

The InChIKey is DSXRNZOXYGTBON-WNCULLNHSA-N. The full InChI is InChI=1S/C31H31BrF5N3O6S/c32-22-11-9-21(10-12-22)30(33,34)27(28(41)39-15-3-4-23(38)18-39)40(46-29(42)31(35,36)37)47(43,44)26-14-8-19-16-25(13-7-20(19)17-26)45-24-5-1-2-6-24/h7-14,16-17,23-24,27H,1-6,15,18,38H2/t23-,27+/m0/s1.

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

[[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 748.57 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135155059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).