2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide

C16H16F5N3O2S — CID 47788993

IUPAC2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
SMILESCn1ccnc1C(O)(CCNC(=O)CSc1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C16H16F5N3O2S/c1-24-7-6-23-14(24)15(26,16(19,20)21)4-5-22-13(25)9-27-10-2-3-11(17)12(18)8-10/h2-3,6-8,26H,4-5,9H2,1H3,(H,22,25)
InChIKeyXJPKQUOWQYTRJW-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.75
Rot. Bonds7

About 2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide

2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide (PubChem CID 47788993) has the molecular formula C16H16F5N3O2S and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
PubChem CID47788993
Molecular FormulaC16H16F5N3O2S
Molecular Weight409.38 g/mol
Exact Mass409.09
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
SMILESCn1ccnc1C(O)(CCNC(=O)CSc1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C16H16F5N3O2S/c1-24-7-6-23-14(24)15(26,16(19,20)21)4-5-22-13(25)9-27-10-2-3-11(17)12(18)8-10/h2-3,6-8,26H,4-5,9H2,1H3,(H,22,25)
InChIKeyXJPKQUOWQYTRJW-UHFFFAOYSA-N
XLogP2.75
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide (CID 47788993) is 2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide is Cn1ccnc1C(O)(CCNC(=O)CSc1ccc(F)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?
The InChIKey is XJPKQUOWQYTRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N3O2S/c1-24-7-6-23-14(24)15(26,16(19,20)21)4-5-22-13(25)9-27-10-2-3-11(17)12(18)8-10/h2-3,6-8,26H,4-5,9H2,1H3,(H,22,25).
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?
2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide has a molecular weight of 409.38 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide is sourced from PubChem (CID 47788993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).