2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide

C17H20F3N3O2S — CID 56509566

IUPAC2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide
SMILESCCOc1ccc(SCC(=O)N(C)Cc2nccn2CC(F)(F)F)cc1
InChIInChI=1S/C17H20F3N3O2S/c1-3-25-13-4-6-14(7-5-13)26-11-16(24)22(2)10-15-21-8-9-23(15)12-17(18,19)20/h4-9H,3,10-12H2,1-2H3
InChIKeyHNOYNUNRXMRLII-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.59
Rot. Bonds8

About 2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide

2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide (PubChem CID 56509566) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide
PubChem CID56509566
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide
SMILESCCOc1ccc(SCC(=O)N(C)Cc2nccn2CC(F)(F)F)cc1
InChIInChI=1S/C17H20F3N3O2S/c1-3-25-13-4-6-14(7-5-13)26-11-16(24)22(2)10-15-21-8-9-23(15)12-17(18,19)20/h4-9H,3,10-12H2,1-2H3
InChIKeyHNOYNUNRXMRLII-UHFFFAOYSA-N
XLogP3.59
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide (CID 56509566) is 2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide is CCOc1ccc(SCC(=O)N(C)Cc2nccn2CC(F)(F)F)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide?
The InChIKey is HNOYNUNRXMRLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c1-3-25-13-4-6-14(7-5-13)26-11-16(24)22(2)10-15-21-8-9-23(15)12-17(18,19)20/h4-9H,3,10-12H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide?
2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide has a molecular weight of 387.43 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide is sourced from PubChem (CID 56509566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).