(3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H30F8N4O8 — CID 87907178

About (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87907178) has the molecular formula C30H30F8N4O8 and a molecular weight of 726.57 g/mol. Its IUPAC name is (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87907178
• Molecular Formula: C30H30F8N4O8
• Molecular Weight: 726.57 g/mol
• Exact Mass: 726.19
• IUPAC Name: (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CC(F)F)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28F2N4O4.2C2HF3O2/c1-16-12-18(20-4-2-3-5-22(20)29-16)15-36-19-8-6-17(7-9-19)25(33)30-23-13-32(14-24(27)28)11-10-21(23)26(34)31-35;2*3-2(4,5)1(6)7/h2-9,12,21,23-24,35H,10-11,13-15H2,1H3,(H,30,33)(H,31,34);2*(H,6,7)/t21-,23+;;/m0../s1
• InChIKey: PWRALBCXYKONMB-WEYMJNKBSA-N
• XLogP: 4.58
• TPSA: 178.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.57
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87907178) is (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CC(F)F)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PWRALBCXYKONMB-WEYMJNKBSA-N. The full InChI is InChI=1S/C26H28F2N4O4.2C2HF3O2/c1-16-12-18(20-4-2-3-5-22(20)29-16)15-36-19-8-6-17(7-9-19)25(33)30-23-13-32(14-24(27)28)11-10-21(23)26(34)31-35;2*3-2(4,5)1(6)7/h2-9,12,21,23-24,35H,10-11,13-15H2,1H3,(H,30,33)(H,31,34);2*(H,6,7)/t21-,23+;;/m0../s1.

What are the key properties of (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 726.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87907178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).