N-[(2R)-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;bis(2,2,2-trifluoroacetic acid)

C74H76F10N6O12S2 — CID 158541969

About N-[(2R)-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;bis(2,2,2-trifluoroacetic acid)

N-[(2R)-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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158541969) has the molecular formula C74H76F10N6O12S2 and a molecular weight of 1495.57 g/mol. Its IUPAC name is N-[(2R)-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;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(2R)-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;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158541969
• Molecular Formula: C74H76F10N6O12S2
• Molecular Weight: 1495.57 g/mol
• Exact Mass: 1494.48
• IUPAC Name: N-[(2R)-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;bis(2,2,2-trifluoroacetic acid)
• SMILES: NC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2cccc(-c3ccccc3)c2)CC1.NC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2cccc(-c3ccccc3)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C35H37F2N3O4S.2C2HF3O2/c2*36-35(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;2*3-2(4,5)1(6)7/h2*1-3,6-10,13-16,21-23,29-30,33,39H,4-5,11-12,17-20,38H2;2*(H,6,7)/t2*33-;;/m10../s1
• InChIKey: DTQJUEKVOVCFDR-APRURGOBSA-N
• XLogP: 13.70
• TPSA: 278.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1495.57
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-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;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(2R)-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;bis(2,2,2-trifluoroacetic acid) (CID 158541969) is N-[(2R)-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;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(2R)-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;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(2R)-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;bis(2,2,2-trifluoroacetic acid) is NC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2cccc(-c3ccccc3)c2)CC1.NC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2cccc(-c3ccccc3)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2R)-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;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DTQJUEKVOVCFDR-APRURGOBSA-N. The full InChI is InChI=1S/2C35H37F2N3O4S.2C2HF3O2/c2*36-35(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;2*3-2(4,5)1(6)7/h2*1-3,6-10,13-16,21-23,29-30,33,39H,4-5,11-12,17-20,38H2;2*(H,6,7)/t2*33-;;/m10../s1.

What are the key properties of N-[(2R)-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;bis(2,2,2-trifluoroacetic acid)?

N-[(2R)-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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1495.57 g/mol, XLogP of 13.70, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158541969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).