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

C33H36F6N4O9 — CID 20729884

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

(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 20729884) has the molecular formula C33H36F6N4O9 and a molecular weight of 746.66 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 20729884
• Molecular Formula: C33H36F6N4O9
• Molecular Weight: 746.66 g/mol
• Exact Mass: 746.24
• IUPAC Name: (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCOCC4)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/C29H34N4O5.2C2HF3O2/c1-19-16-21(24-4-2-3-5-26(24)30-19)18-38-23-8-6-20(7-9-23)28(34)31-27-17-33(22-11-14-37-15-12-22)13-10-25(27)29(35)32-36;2*3-2(4,5)1(6)7/h2-9,16,22,25,27,36H,10-15,17-18H2,1H3,(H,31,34)(H,32,35);2*(H,6,7)/t25-,27+;;/m0../s1
• InChIKey: CBNKHHRGFOLPJC-MDNXBZKESA-N
• XLogP: 4.49
• TPSA: 187.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
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 (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 20729884) is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCOCC4)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)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CBNKHHRGFOLPJC-MDNXBZKESA-N. The full InChI is InChI=1S/C29H34N4O5.2C2HF3O2/c1-19-16-21(24-4-2-3-5-26(24)30-19)18-38-23-8-6-20(7-9-23)28(34)31-27-17-33(22-11-14-37-15-12-22)13-10-25(27)29(35)32-36;2*3-2(4,5)1(6)7/h2-9,16,22,25,27,36H,10-15,17-18H2,1H3,(H,31,34)(H,32,35);2*(H,6,7)/t25-,27+;;/m0../s1.

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

(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 746.66 g/mol, XLogP of 4.49, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(oxan-4-yl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 20729884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).