N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide

C31H37F2N3O4S — CID 158204974

About N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide

N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide (PubChem CID 158204974) has the molecular formula C31H37F2N3O4S and a molecular weight of 585.72 g/mol. Its IUPAC name is N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
• PubChem CID: 158204974
• Molecular Formula: C31H37F2N3O4S
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.25
• IUPAC Name: N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
• SMILES: Cc1ccc(C(F)(F)[C@@H](C(=O)N2CCC(N)CC2)N(C)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)cc1
• InChI: InChI=1S/C31H37F2N3O4S/c1-21-7-11-24(12-8-21)31(32,33)29(30(37)36-17-15-25(34)16-18-36)35(2)41(38,39)28-14-10-22-19-27(13-9-23(22)20-28)40-26-5-3-4-6-26/h7-14,19-20,25-26,29H,3-6,15-18,34H2,1-2H3/t29-/m1/s1
• InChIKey: BQRQWHLPPHLWRN-GDLZYMKVSA-N
• XLogP: 5.20
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide?

The IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide (CID 158204974) is N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide.

What is the SMILES notation for N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide?

The canonical SMILES for N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide is Cc1ccc(C(F)(F)[C@@H](C(=O)N2CCC(N)CC2)N(C)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)cc1.

What is the InChIKey of N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide?

The InChIKey is BQRQWHLPPHLWRN-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37F2N3O4S/c1-21-7-11-24(12-8-21)31(32,33)29(30(37)36-17-15-25(34)16-18-36)35(2)41(38,39)28-14-10-22-19-27(13-9-23(22)20-28)40-26-5-3-4-6-26/h7-14,19-20,25-26,29H,3-6,15-18,34H2,1-2H3/t29-/m1/s1.

What are the key properties of N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide?

N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide has a molecular weight of 585.72 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide is sourced from PubChem (CID 158204974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).