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

C31H33BrF5N3O6S — CID 135155057

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

N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 135155057) has the molecular formula C31H33BrF5N3O6S and a molecular weight of 750.58 g/mol. Its IUPAC name is N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 135155057
• Molecular Formula: C31H33BrF5N3O6S
• Molecular Weight: 750.58 g/mol
• Exact Mass: 749.12
• IUPAC Name: N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: N[C@H]1CCCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H32BrF2N3O4S.C2HF3O2/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24;3-2(4,5)1(6)7/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2;(H,6,7)/t23-,27+;/m0./s1
• InChIKey: QDQCLCIBOOVHBQ-UETCURACSA-N
• XLogP: 5.95
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 135155057) is N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is N[C@H]1CCCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is QDQCLCIBOOVHBQ-UETCURACSA-N. The full InChI is InChI=1S/C29H32BrF2N3O4S.C2HF3O2/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24;3-2(4,5)1(6)7/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2;(H,6,7)/t23-,27+;/m0./s1.

What are the key properties of N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 750.58 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135155057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).