2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide

C13H20F3N3O2S — CID 111110279

IUPAC2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
SMILESCSCC(C)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2S/c1-9(8-22-3)10(20)17-5-4-12(21,13(14,15)16)11-18-6-7-19(11)2/h6-7,9,21H,4-5,8H2,1-3H3,(H,17,20)
InChIKeyGXNYUTUYCOPRDW-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.68
Rot. Bonds7

About 2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide

2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide (PubChem CID 111110279) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
PubChem CID111110279
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC Name2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
SMILESCSCC(C)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2S/c1-9(8-22-3)10(20)17-5-4-12(21,13(14,15)16)11-18-6-7-19(11)2/h6-7,9,21H,4-5,8H2,1-3H3,(H,17,20)
InChIKeyGXNYUTUYCOPRDW-UHFFFAOYSA-N
XLogP1.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-4-(methylthio)-N-[(1-propyl-1H-imidazol-2-yl)methyl]butanamide
CID 91784851
4,4,4-trifluoro-3-hydroxy-N-(3-methylbutyl)-3-(1-methylimidazol-2-yl)butanamide
CID 45804410
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-prop-2-enylbutanamide
CID 45804411
N-cyclopropyl-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 45804412
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-methylpropyl)butanamide
CID 45804413
N-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 45804416
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-prop-2-ynylbutanamide
CID 45805176
N-butan-2-yl-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 45805313
N-(cyclopropylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 45807187
1-Propan-2-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 45827982
1-Ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 45827984
N-ethyl-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 47143371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?
The IUPAC name of 2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide (CID 111110279) is 2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?
The canonical SMILES for 2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide is CSCC(C)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?
The InChIKey is GXNYUTUYCOPRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-9(8-22-3)10(20)17-5-4-12(21,13(14,15)16)11-18-6-7-19(11)2/h6-7,9,21H,4-5,8H2,1-3H3,(H,17,20).
What are the key properties of 2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?
2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide has a molecular weight of 339.38 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide is sourced from PubChem (CID 111110279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).