N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide

C25H36F3NO4Si — CID 101074076

IUPACN-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@H]2[C@H](C=CCC(N(Cc3ccccc3)C(=O)C(F)(F)F)[C@@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H36F3NO4Si/c1-23(2,3)34(6,7)33-20-18(14-11-15-19-21(20)32-24(4,5)31-19)29(22(30)25(26,27)28)16-17-12-9-8-10-13-17/h8-13,15,18-21H,14,16H2,1-7H3/t18?,19-,20-,21-/m0/s1
InChIKeyODMWVMPUNGVSML-KTYMLHDXSA-N
MW499.65 g/mol
LogP5.82
Rot. Bonds5

About N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide

N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide (PubChem CID 101074076) has the molecular formula C25H36F3NO4Si and a molecular weight of 499.65 g/mol. Its IUPAC name is N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide
PubChem CID101074076
Molecular FormulaC25H36F3NO4Si
Molecular Weight499.65 g/mol
Exact Mass499.24
IUPAC NameN-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@H]2[C@H](C=CCC(N(Cc3ccccc3)C(=O)C(F)(F)F)[C@@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H36F3NO4Si/c1-23(2,3)34(6,7)33-20-18(14-11-15-19-21(20)32-24(4,5)31-19)29(22(30)25(26,27)28)16-17-12-9-8-10-13-17/h8-13,15,18-21H,14,16H2,1-7H3/t18?,19-,20-,21-/m0/s1
InChIKeyODMWVMPUNGVSML-KTYMLHDXSA-N
XLogP5.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E,1R,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-2-enyl]-2,2,2-trifluoroacetamide
CID 10626719
N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzyl-2,2,2-trifluoroacetamide
CID 11090226
N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide
CID 11760711
N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide
CID 102271372
N-benzyl-N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-yl]-2,2,2-trifluoroacetamide
CID 177587285
N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
CID 11045666
N-benzyl-N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-yl]acetamide
CID 11317461
N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide
CID 11374226
(3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine
CID 101074075

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide (CID 101074076) is N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide is CC1(C)O[C@H]2[C@H](C=CCC(N(Cc3ccccc3)C(=O)C(F)(F)F)[C@@H]2O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide?
The InChIKey is ODMWVMPUNGVSML-KTYMLHDXSA-N. The full InChI is InChI=1S/C25H36F3NO4Si/c1-23(2,3)34(6,7)33-20-18(14-11-15-19-21(20)32-24(4,5)31-19)29(22(30)25(26,27)28)16-17-12-9-8-10-13-17/h8-13,15,18-21H,14,16H2,1-7H3/t18?,19-,20-,21-/m0/s1.
What are the key properties of N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide?
N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide has a molecular weight of 499.65 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101074076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).