N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

C35H37F2N3O4S — CID 146196165

About N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 146196165) has the molecular formula C35H37F2N3O4S and a molecular weight of 633.76 g/mol. Its IUPAC name is N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
• PubChem CID: 146196165
• Molecular Formula: C35H37F2N3O4S
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.25
• IUPAC Name: N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
• SMILES: NC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2cccc(-c3ccccc3)c2)CC1
• InChI: InChI=1S/C35H37F2N3O4S/c36-35(37,28-10-6-9-25(21-28)24-7-2-1-3-8-24)33(34(41)40-19-17-29(38)18-20-40)39-45(42,43)32-16-14-26-22-31(15-13-27(26)23-32)44-30-11-4-5-12-30/h1-3,6-10,13-16,21-23,29-30,33,39H,4-5,11-12,17-20,38H2/t33-/m0/s1
• InChIKey: WUXVUQHYKHTUFE-XIFFEERXSA-N
• XLogP: 6.22
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

The IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 146196165) is N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

What is the SMILES notation for N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

The canonical SMILES for N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is NC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2cccc(-c3ccccc3)c2)CC1.

What is the InChIKey of N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

The InChIKey is WUXVUQHYKHTUFE-XIFFEERXSA-N. The full InChI is InChI=1S/C35H37F2N3O4S/c36-35(37,28-10-6-9-25(21-28)24-7-2-1-3-8-24)33(34(41)40-19-17-29(38)18-20-40)39-45(42,43)32-16-14-26-22-31(15-13-27(26)23-32)44-30-11-4-5-12-30/h1-3,6-10,13-16,21-23,29-30,33,39H,4-5,11-12,17-20,38H2/t33-/m0/s1.

What are the key properties of N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 633.76 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 146196165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).