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

C30H32F6N4O9 — CID 87907467

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

(3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87907467) has the molecular formula C30H32F6N4O9 and a molecular weight of 706.59 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87907467
• Molecular Formula: C30H32F6N4O9
• Molecular Weight: 706.59 g/mol
• Exact Mass: 706.21
• IUPAC Name: (3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-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(CCO)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/C26H30N4O5.2C2HF3O2/c1-17-14-19(21-4-2-3-5-23(21)27-17)16-35-20-8-6-18(7-9-20)25(32)28-24-15-30(12-13-31)11-10-22(24)26(33)29-34;2*3-2(4,5)1(6)7/h2-9,14,22,24,31,34H,10-13,15-16H2,1H3,(H,28,32)(H,29,33);2*(H,6,7)/t22-,24+;;/m0../s1
• InChIKey: UCAMOTPOTLTJPW-PRMRSNQMSA-N
• XLogP: 3.31
• TPSA: 198.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.59
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	6
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-1-(2-hydroxyethyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87907467) is (3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-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)-N-hydroxy-1-(2-hydroxyethyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-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(CCO)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-1-(2-hydroxyethyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UCAMOTPOTLTJPW-PRMRSNQMSA-N. The full InChI is InChI=1S/C26H30N4O5.2C2HF3O2/c1-17-14-19(21-4-2-3-5-23(21)27-17)16-35-20-8-6-18(7-9-20)25(32)28-24-15-30(12-13-31)11-10-22(24)26(33)29-34;2*3-2(4,5)1(6)7/h2-9,14,22,24,31,34H,10-13,15-16H2,1H3,(H,28,32)(H,29,33);2*(H,6,7)/t22-,24+;;/m0../s1.

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

(3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 706.59 g/mol, XLogP of 3.31, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87907467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).