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

C36H41ClF5N3O7S — CID 135155213

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

N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 135155213) has the molecular formula C36H41ClF5N3O7S and a molecular weight of 790.25 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
• PubChem CID: 135155213
• Molecular Formula: C36H41ClF5N3O7S
• Molecular Weight: 790.25 g/mol
• Exact Mass: 789.23
• IUPAC Name: N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)c(OC3CCCC3)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H40ClF2N3O5S.C2HF3O2/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;3-2(4,5)1(6)7/h9-14,19-21,25-27,32,39H,1-8,15-18,38H2;(H,6,7)
• InChIKey: WPQSUGZASPCLGJ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.25
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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;2,2,2-trifluoroacetic acid?

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;2,2,2-trifluoroacetic acid (CID 135155213) is N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid?

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;2,2,2-trifluoroacetic acid is NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)c(OC3CCCC3)c2)CC1.O=C(O)C(F)(F)F.

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;2,2,2-trifluoroacetic acid?

The InChIKey is WPQSUGZASPCLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClF2N3O5S.C2HF3O2/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;3-2(4,5)1(6)7/h9-14,19-21,25-27,32,39H,1-8,15-18,38H2;(H,6,7).

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;2,2,2-trifluoroacetic acid?

N-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 790.25 g/mol, XLogP of 7.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135155213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).