3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide

C16H24F3N3O2 — CID 111470134

IUPAC3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide
SMILESCC(=CC(=O)NCCC(O)(c1nccn1C)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C16H24F3N3O2/c1-11(14(2,3)4)10-12(23)20-7-6-15(24,16(17,18)19)13-21-8-9-22(13)5/h8-10,24H,6-7H2,1-5H3,(H,20,23)
InChIKeyZQMXAYSXTMMHGK-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.67
Rot. Bonds5

About 3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide

3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide (PubChem CID 111470134) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide.

Molecular Properties

Compound Name3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide
PubChem CID111470134
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide
SMILESCC(=CC(=O)NCCC(O)(c1nccn1C)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C16H24F3N3O2/c1-11(14(2,3)4)10-12(23)20-7-6-15(24,16(17,18)19)13-21-8-9-22(13)5/h8-10,24H,6-7H2,1-5H3,(H,20,23)
InChIKeyZQMXAYSXTMMHGK-UHFFFAOYSA-N
XLogP2.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 52514874
1-(2-methylcyclopropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 110929835
4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide
CID 96996262
2-amino-2-phenyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 120588171
(E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide
CID 47789161
1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 86830894
N-(4,4-dimethylpentyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 111439436
3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 49026626
N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide
CID 94816534
(3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide
CID 125135274
1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 111504502

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide?
The IUPAC name of 3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide (CID 111470134) is 3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide.
What is the SMILES notation for 3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide?
The canonical SMILES for 3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide is CC(=CC(=O)NCCC(O)(c1nccn1C)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide?
The InChIKey is ZQMXAYSXTMMHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-11(14(2,3)4)10-12(23)20-7-6-15(24,16(17,18)19)13-21-8-9-22(13)5/h8-10,24H,6-7H2,1-5H3,(H,20,23).
What are the key properties of 3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide?
3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide has a molecular weight of 347.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide is sourced from PubChem (CID 111470134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).