(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid

C30H29F3N4O8S2 — CID 87977080

About (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid

(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87977080) has the molecular formula C30H29F3N4O8S2 and a molecular weight of 694.71 g/mol. Its IUPAC name is (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87977080
• Molecular Formula: C30H29F3N4O8S2
• Molecular Weight: 694.71 g/mol
• Exact Mass: 694.14
• IUPAC Name: (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4cccs4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H28N4O6S2.C2HF3O2/c1-18-15-19(22-5-2-3-6-25(22)29-18)17-38-21-10-8-20(9-11-21)30-27(33)23-12-13-32(16-24(23)28(34)31-35)40(36,37)26-7-4-14-39-26;3-2(4,5)1(6)7/h2-11,14-15,23-24,35H,12-13,16-17H2,1H3,(H,30,33)(H,31,34);(H,6,7)/t23-,24-;/m0./s1
• InChIKey: PEKGZRVRSBYSRQ-UKOKCHKQSA-N
• XLogP: 4.59
• TPSA: 175.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.71
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 87977080) is (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4cccs4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PEKGZRVRSBYSRQ-UKOKCHKQSA-N. The full InChI is InChI=1S/C28H28N4O6S2.C2HF3O2/c1-18-15-19(22-5-2-3-6-25(22)29-18)17-38-21-10-8-20(9-11-21)30-27(33)23-12-13-32(16-24(23)28(34)31-35)40(36,37)26-7-4-14-39-26;3-2(4,5)1(6)7/h2-11,14-15,23-24,35H,12-13,16-17H2,1H3,(H,30,33)(H,31,34);(H,6,7)/t23-,24-;/m0./s1.

What are the key properties of (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?

(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 694.71 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-thiophen-2-ylsulfonylpiperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87977080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).