N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide

C18H26F4N4O3SSi — CID 172551692

IUPACN-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide
SMILESCCN([C@H](c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1cnnn1COCC[Si](C)(C)C
InChIInChI=1S/C18H26F4N4O3SSi/c1-5-26(17(18(20,21)22)14-6-8-15(19)9-7-14)30(27,28)16-12-23-24-25(16)13-29-10-11-31(2,3)4/h6-9,12,17H,5,10-11,13H2,1-4H3/t17-/m1/s1
InChIKeyCKURUYFSVXNLDI-QGZVFWFLSA-N
MW482.58 g/mol
LogP4.04
Rot. Bonds10

About N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide

N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide (PubChem CID 172551692) has the molecular formula C18H26F4N4O3SSi and a molecular weight of 482.58 g/mol. Its IUPAC name is N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide
PubChem CID172551692
Molecular FormulaC18H26F4N4O3SSi
Molecular Weight482.58 g/mol
Exact Mass482.14
IUPAC NameN-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide
SMILESCCN([C@H](c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1cnnn1COCC[Si](C)(C)C
InChIInChI=1S/C18H26F4N4O3SSi/c1-5-26(17(18(20,21)22)14-6-8-15(19)9-7-14)30(27,28)16-12-23-24-25(16)13-29-10-11-31(2,3)4/h6-9,12,17H,5,10-11,13H2,1-4H3/t17-/m1/s1
InChIKeyCKURUYFSVXNLDI-QGZVFWFLSA-N
XLogP4.04
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide?
The IUPAC name of N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide (CID 172551692) is N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide.
What is the SMILES notation for N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide?
The canonical SMILES for N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide is CCN([C@H](c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1cnnn1COCC[Si](C)(C)C.
What is the InChIKey of N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide?
The InChIKey is CKURUYFSVXNLDI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26F4N4O3SSi/c1-5-26(17(18(20,21)22)14-6-8-15(19)9-7-14)30(27,28)16-12-23-24-25(16)13-29-10-11-31(2,3)4/h6-9,12,17H,5,10-11,13H2,1-4H3/t17-/m1/s1.
What are the key properties of N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide?
N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide has a molecular weight of 482.58 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3-(2-trimethylsilylethoxymethyl)triazole-4-sulfonamide is sourced from PubChem (CID 172551692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).