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

C32H33BrF5N3O6S — CID 135155102

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

[[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 135155102) has the molecular formula C32H33BrF5N3O6S and a molecular weight of 762.59 g/mol. Its IUPAC name is [[(2S)-3-[4-(aminomethyl)piperidin-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: [[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 135155102
• Molecular Formula: C32H33BrF5N3O6S
• Molecular Weight: 762.59 g/mol
• Exact Mass: 761.12
• IUPAC Name: [[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: NCC1CCN(C(=O)[C@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)CC1
• InChI: InChI=1S/C32H33BrF5N3O6S/c33-24-9-7-23(8-10-24)31(34,35)28(29(42)40-15-13-20(19-39)14-16-40)41(47-30(43)32(36,37)38)48(44,45)27-12-6-21-17-26(11-5-22(21)18-27)46-25-3-1-2-4-25/h5-12,17-18,20,25,28H,1-4,13-16,19,39H2/t28-/m0/s1
• InChIKey: VQRYLJHOQBFBCE-NDEPHWFRSA-N
• XLogP: 6.29
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.59
LogP ≤ 5	6.29
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-[4-(aminomethyl)piperidin-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 [[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (CID 135155102) is [[(2S)-3-[4-(aminomethyl)piperidin-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 [[(2S)-3-[4-(aminomethyl)piperidin-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 [[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is NCC1CCN(C(=O)[C@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)CC1.

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

The InChIKey is VQRYLJHOQBFBCE-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H33BrF5N3O6S/c33-24-9-7-23(8-10-24)31(34,35)28(29(42)40-15-13-20(19-39)14-16-40)41(47-30(43)32(36,37)38)48(44,45)27-12-6-21-17-26(11-5-22(21)18-27)46-25-3-1-2-4-25/h5-12,17-18,20,25,28H,1-4,13-16,19,39H2/t28-/m0/s1.

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

[[(2S)-3-[4-(aminomethyl)piperidin-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 762.59 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-3-[4-(aminomethyl)piperidin-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 135155102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).