benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate

C42H53F7N4O6Si — CID 162586139

About benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate

benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate (PubChem CID 162586139) has the molecular formula C42H53F7N4O6Si and a molecular weight of 870.98 g/mol. Its IUPAC name is benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate
• PubChem CID: 162586139
• Molecular Formula: C42H53F7N4O6Si
• Molecular Weight: 870.98 g/mol
• Exact Mass: 870.36
• IUPAC Name: benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate
• SMILES: CON(O)/C(=C/C[C@]1(CNC(=O)OCc2ccccc2)CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C42H53F7N4O6Si/c1-28-20-33(43)14-15-34(28)35-24-40(27-50-37(54)58-26-29-12-10-9-11-13-29,17-16-36(53(56)57-6)59-60(7,8)39(2,3)4)18-19-52(35)38(55)51(5)25-30-21-31(41(44,45)46)23-32(22-30)42(47,48)49/h9-16,20-23,35,56H,17-19,24-27H2,1-8H3,(H,50,54)/b36-16-/t35-,40+/m1/s1
• InChIKey: VUTVSRRSSCAITJ-ALHSMDPNSA-N
• XLogP: 10.98
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.98
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate (CID 162586139) is benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate is CON(O)/C(=C/C[C@]1(CNC(=O)OCc2ccccc2)CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate?

The InChIKey is VUTVSRRSSCAITJ-ALHSMDPNSA-N. The full InChI is InChI=1S/C42H53F7N4O6Si/c1-28-20-33(43)14-15-34(28)35-24-40(27-50-37(54)58-26-29-12-10-9-11-13-29,17-16-36(53(56)57-6)59-60(7,8)39(2,3)4)18-19-52(35)38(55)51(5)25-30-21-31(41(44,45)46)23-32(22-30)42(47,48)49/h9-16,20-23,35,56H,17-19,24-27H2,1-8H3,(H,50,54)/b36-16-/t35-,40+/m1/s1.

What are the key properties of benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate?

benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 870.98 g/mol, XLogP of 10.98, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-[hydroxy(methoxy)amino]prop-2-enyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 162586139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).