N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide

C39H60F3NO4Si — CID 90339286

IUPACN-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C39H60F3NO4Si/c1-7-8-9-10-11-12-13-14-15-16-17-24-29-34-35(47-38(5,6)46-34)33(43-36(44)39(40,41)42)30-45-48(37(2,3)4,31-25-20-18-21-26-31)32-27-22-19-23-28-32/h18-23,25-28,33-35H,7-17,24,29-30H2,1-6H3,(H,43,44)/t33-,34+,35-/m0/s1
InChIKeyASVZTCWZZGJTKG-XFQWPLCWSA-N
MW691.99 g/mol
LogP9.22
Rot. Bonds20

About N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 90339286) has the molecular formula C39H60F3NO4Si and a molecular weight of 691.99 g/mol. Its IUPAC name is N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID90339286
Molecular FormulaC39H60F3NO4Si
Molecular Weight691.99 g/mol
Exact Mass691.42
IUPAC NameN-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C39H60F3NO4Si/c1-7-8-9-10-11-12-13-14-15-16-17-24-29-34-35(47-38(5,6)46-34)33(43-36(44)39(40,41)42)30-45-48(37(2,3)4,31-25-20-18-21-26-31)32-27-22-19-23-28-32/h18-23,25-28,33-35H,7-17,24,29-30H2,1-6H3,(H,43,44)/t33-,34+,35-/m0/s1
InChIKeyASVZTCWZZGJTKG-XFQWPLCWSA-N
XLogP9.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.99
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide (CID 90339286) is N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is ASVZTCWZZGJTKG-XFQWPLCWSA-N. The full InChI is InChI=1S/C39H60F3NO4Si/c1-7-8-9-10-11-12-13-14-15-16-17-24-29-34-35(47-38(5,6)46-34)33(43-36(44)39(40,41)42)30-45-48(37(2,3)4,31-25-20-18-21-26-31)32-27-22-19-23-28-32/h18-23,25-28,33-35H,7-17,24,29-30H2,1-6H3,(H,43,44)/t33-,34+,35-/m0/s1.
What are the key properties of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 691.99 g/mol, XLogP of 9.22, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90339286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).