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

C31H32F6N4O8 — CID 87907620

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

(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-prop-2-enylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87907620) has the molecular formula C31H32F6N4O8 and a molecular weight of 702.61 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-prop-2-enylpiperidine-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-prop-2-enylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87907620
• Molecular Formula: C31H32F6N4O8
• Molecular Weight: 702.61 g/mol
• Exact Mass: 702.21
• IUPAC Name: (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-prop-2-enylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CC[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H30N4O4.2C2HF3O2/c1-3-13-31-14-12-23(27(33)30-34)25(16-31)29-26(32)19-8-10-21(11-9-19)35-17-20-15-18(2)28-24-7-5-4-6-22(20)24;2*3-2(4,5)1(6)7/h3-11,15,23,25,34H,1,12-14,16-17H2,2H3,(H,29,32)(H,30,33);2*(H,6,7)/t23-,25+;;/m0../s1
• InChIKey: KKGWKACLGKMRKE-CRCUHRJOSA-N
• XLogP: 4.50
• TPSA: 178.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylpiperidine-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-prop-2-enylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87907620) is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-prop-2-enylpiperidine-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-prop-2-enylpiperidine-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-prop-2-enylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is C=CCN1CC[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1.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-prop-2-enylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KKGWKACLGKMRKE-CRCUHRJOSA-N. The full InChI is InChI=1S/C27H30N4O4.2C2HF3O2/c1-3-13-31-14-12-23(27(33)30-34)25(16-31)29-26(32)19-8-10-21(11-9-19)35-17-20-15-18(2)28-24-7-5-4-6-22(20)24;2*3-2(4,5)1(6)7/h3-11,15,23,25,34H,1,12-14,16-17H2,2H3,(H,29,32)(H,30,33);2*(H,6,7)/t23-,25+;;/m0../s1.

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

(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-prop-2-enylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 702.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 5 hydrogen bond donors, and 8 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-prop-2-enylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87907620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).