N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine

C33H39F2N5O3Si — CID 87377188

About N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine

N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine (PubChem CID 87377188) has the molecular formula C33H39F2N5O3Si and a molecular weight of 619.79 g/mol. Its IUPAC name is N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
• PubChem CID: 87377188
• Molecular Formula: C33H39F2N5O3Si
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.28
• IUPAC Name: N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
• SMILES: C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(Cn3cncn3)=NO)c(F)c2F)C[C@H](C)O1
• InChI: InChI=1S/C33H39F2N5O3Si/c1-23-17-39(18-24(2)43-23)32-25(16-28(30(34)31(32)35)29(38-41)19-40-22-36-21-37-40)20-42-44(33(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-16,21-24,41H,17-20H2,1-5H3/t23-,24+
• InChIKey: GFAWIBYIIORSRC-PSWAGMNNSA-N
• XLogP: 5.12
• TPSA: 85.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?

The IUPAC name of N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine (CID 87377188) is N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine.

What is the SMILES notation for N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?

The canonical SMILES for N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(Cn3cncn3)=NO)c(F)c2F)C[C@H](C)O1.

What is the InChIKey of N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?

The InChIKey is GFAWIBYIIORSRC-PSWAGMNNSA-N. The full InChI is InChI=1S/C33H39F2N5O3Si/c1-23-17-39(18-24(2)43-23)32-25(16-28(30(34)31(32)35)29(38-41)19-40-22-36-21-37-40)20-42-44(33(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-16,21-24,41H,17-20H2,1-5H3/t23-,24+.

What are the key properties of N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?

N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine has a molecular weight of 619.79 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 87377188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).