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

C19H22F3N3O4 — CID 47829267

IUPAC2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
SMILESCCC(=O)c1ccc(OCC(=O)NCCC(O)(c2nccn2C)C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3O4/c1-3-15(26)13-4-6-14(7-5-13)29-12-16(27)23-9-8-18(28,19(20,21)22)17-24-10-11-25(17)2/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,23,27)
InChIKeyKSGHNEFQRGSVMR-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.35
Rot. Bonds9

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

2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide (PubChem CID 47829267) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide.

Molecular Properties

Compound Name2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
PubChem CID47829267
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
SMILESCCC(=O)c1ccc(OCC(=O)NCCC(O)(c2nccn2C)C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3O4/c1-3-15(26)13-4-6-14(7-5-13)29-12-16(27)23-9-8-18(28,19(20,21)22)17-24-10-11-25(17)2/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,23,27)
InChIKeyKSGHNEFQRGSVMR-UHFFFAOYSA-N
XLogP2.35
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?
The IUPAC name of 2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide (CID 47829267) is 2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide.
What is the SMILES notation for 2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?
The canonical SMILES for 2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide is CCC(=O)c1ccc(OCC(=O)NCCC(O)(c2nccn2C)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?
The InChIKey is KSGHNEFQRGSVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4/c1-3-15(26)13-4-6-14(7-5-13)29-12-16(27)23-9-8-18(28,19(20,21)22)17-24-10-11-25(17)2/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,23,27).
What are the key properties of 2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?
2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide has a molecular weight of 413.40 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide is sourced from PubChem (CID 47829267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).