[[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate

C30H35BrF5N3O7S — CID 146196549

About [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate

[[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 146196549) has the molecular formula C30H35BrF5N3O7S and a molecular weight of 756.59 g/mol. Its IUPAC name is [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 146196549
• Molecular Formula: C30H35BrF5N3O7S
• Molecular Weight: 756.59 g/mol
• Exact Mass: 755.13
• IUPAC Name: [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: COc1cc(C(F)(F)[C@@H](C(=O)N2CCC(N)CC2)N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)ccc1Br
• InChI: InChI=1S/C30H35BrF5N3O7S/c1-44-25-17-20(7-12-24(25)31)29(32,33)26(27(40)38-15-13-21(37)14-16-38)39(46-28(41)30(34,35)36)47(42,43)23-10-8-22(9-11-23)45-18-19-5-3-2-4-6-19/h7-12,17,19,21,26H,2-6,13-16,18,37H2,1H3/t26-/m1/s1
• InChIKey: KSSQMDGPDQFQQF-AREMUKBSSA-N
• XLogP: 5.54
• TPSA: 128.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.59
LogP ≤ 5	5.54
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-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 146196549) is [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate is COc1cc(C(F)(F)[C@@H](C(=O)N2CCC(N)CC2)N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)ccc1Br.

What is the InChIKey of [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is KSSQMDGPDQFQQF-AREMUKBSSA-N. The full InChI is InChI=1S/C30H35BrF5N3O7S/c1-44-25-17-20(7-12-24(25)31)29(32,33)26(27(40)38-15-13-21(37)14-16-38)39(46-28(41)30(34,35)36)47(42,43)23-10-8-22(9-11-23)45-18-19-5-3-2-4-6-19/h7-12,17,19,21,26H,2-6,13-16,18,37H2,1H3/t26-/m1/s1.

What are the key properties of [[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

[[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 756.59 g/mol, XLogP of 5.54, 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-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146196549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).