N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide

C33H36F5N3O4S — CID 153445302

About N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide

N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide (PubChem CID 153445302) has the molecular formula C33H36F5N3O4S and a molecular weight of 665.73 g/mol. Its IUPAC name is N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide
• PubChem CID: 153445302
• Molecular Formula: C33H36F5N3O4S
• Molecular Weight: 665.73 g/mol
• Exact Mass: 665.23
• IUPAC Name: N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide
• SMILES: NC1CCN(C(=O)C(C2(ONS(=O)(=O)c3ccc4ccccc4c3)CCCC2)C(F)(F)c2ccc(C3(C(F)(F)F)CC3)cc2)CC1
• InChI: InChI=1S/C33H36F5N3O4S/c34-32(35,25-10-8-24(9-11-25)30(17-18-30)33(36,37)38)28(29(42)41-19-13-26(39)14-20-41)31(15-3-4-16-31)45-40-46(43,44)27-12-7-22-5-1-2-6-23(22)21-27/h1-2,5-12,21,26,28,40H,3-4,13-20,39H2
• InChIKey: YWQCBSDFXFJSNH-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.73
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide?

The IUPAC name of N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide (CID 153445302) is N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide.

What is the SMILES notation for N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide?

The canonical SMILES for N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide is NC1CCN(C(=O)C(C2(ONS(=O)(=O)c3ccc4ccccc4c3)CCCC2)C(F)(F)c2ccc(C3(C(F)(F)F)CC3)cc2)CC1.

What is the InChIKey of N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide?

The InChIKey is YWQCBSDFXFJSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F5N3O4S/c34-32(35,25-10-8-24(9-11-25)30(17-18-30)33(36,37)38)28(29(42)41-19-13-26(39)14-20-41)31(15-3-4-16-31)45-40-46(43,44)27-12-7-22-5-1-2-6-23(22)21-27/h1-2,5-12,21,26,28,40H,3-4,13-20,39H2.

What are the key properties of N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide?

N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide has a molecular weight of 665.73 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide is sourced from PubChem (CID 153445302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).