benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate

C33H42F3N3O5Si — CID 173249856

IUPACbenzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)(O[SiH](C)C)C(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C33H42F3N3O5Si/c1-22(2)32(44-45(6)7,29(31(3,4)5)33(34,35)36)38-27(40)20-39-26(24-16-12-9-13-17-24)19-18-25(28(39)41)37-30(42)43-21-23-14-10-8-11-15-23/h8-19,22,29,45H,20-21H2,1-7H3,(H,37,42)(H,38,40)
InChIKeyOTVDKQGGAJEOMY-UHFFFAOYSA-N
MW645.80 g/mol
LogP6.96
Rot. Bonds11

About benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate

benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate (PubChem CID 173249856) has the molecular formula C33H42F3N3O5Si and a molecular weight of 645.80 g/mol. Its IUPAC name is benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
PubChem CID173249856
Molecular FormulaC33H42F3N3O5Si
Molecular Weight645.80 g/mol
Exact Mass645.28
IUPAC Namebenzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)(O[SiH](C)C)C(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C33H42F3N3O5Si/c1-22(2)32(44-45(6)7,29(31(3,4)5)33(34,35)36)38-27(40)20-39-26(24-16-12-9-13-17-24)19-18-25(28(39)41)37-30(42)43-21-23-14-10-8-11-15-23/h8-19,22,29,45H,20-21H2,1-7H3,(H,37,42)(H,38,40)
InChIKeyOTVDKQGGAJEOMY-UHFFFAOYSA-N
XLogP6.96
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate (CID 173249856) is benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)(O[SiH](C)C)C(C(C)(C)C)C(F)(F)F.
What is the InChIKey of benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The InChIKey is OTVDKQGGAJEOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N3O5Si/c1-22(2)32(44-45(6)7,29(31(3,4)5)33(34,35)36)38-27(40)20-39-26(24-16-12-9-13-17-24)19-18-25(28(39)41)37-30(42)43-21-23-14-10-8-11-15-23/h8-19,22,29,45H,20-21H2,1-7H3,(H,37,42)(H,38,40).
What are the key properties of benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate has a molecular weight of 645.80 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate is sourced from PubChem (CID 173249856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).