N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

C34H40ClF2N3O5S — CID 135155214

About N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 135155214) has the molecular formula C34H40ClF2N3O5S and a molecular weight of 676.23 g/mol. Its IUPAC name is N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
• PubChem CID: 135155214
• Molecular Formula: C34H40ClF2N3O5S
• Molecular Weight: 676.23 g/mol
• Exact Mass: 675.23
• IUPAC Name: N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
• SMILES: NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)c(OC3CCCC3)c2)CC1
• InChI: InChI=1S/C34H40ClF2N3O5S/c35-30-14-11-24(21-31(30)45-27-7-3-4-8-27)34(36,37)32(33(41)40-17-15-25(38)16-18-40)39-46(42,43)29-13-10-22-19-28(12-9-23(22)20-29)44-26-5-1-2-6-26/h9-14,19-21,25-27,32,39H,1-8,15-18,38H2
• InChIKey: CTUQEYNPFBGYHT-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.23
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

The IUPAC name of N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 135155214) is N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

What is the SMILES notation for N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

The canonical SMILES for N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)c(OC3CCCC3)c2)CC1.

What is the InChIKey of N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

The InChIKey is CTUQEYNPFBGYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClF2N3O5S/c35-30-14-11-24(21-31(30)45-27-7-3-4-8-27)34(36,37)32(33(41)40-17-15-25(38)16-18-40)39-46(42,43)29-13-10-22-19-28(12-9-23(22)20-29)44-26-5-1-2-6-26/h9-14,19-21,25-27,32,39H,1-8,15-18,38H2.

What are the key properties of N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 676.23 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 135155214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).