4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one

C16H24F3N3O2 — CID 86791067

IUPAC4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCC(C)(C)C(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C16H24F3N3O2/c1-15(2,6-9-24-3)14(23)22-7-4-11(5-8-22)13-20-10-12(21-13)16(17,18)19/h10-11H,4-9H2,1-3H3,(H,20,21)
InChIKeyIDSGSQOQKGXVDB-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.20
Rot. Bonds5

About 4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one

4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 86791067) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one
PubChem CID86791067
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCC(C)(C)C(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C16H24F3N3O2/c1-15(2,6-9-24-3)14(23)22-7-4-11(5-8-22)13-20-10-12(21-13)16(17,18)19/h10-11H,4-9H2,1-3H3,(H,20,21)
InChIKeyIDSGSQOQKGXVDB-UHFFFAOYSA-N
XLogP3.20
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one (CID 86791067) is 4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one is COCCC(C)(C)C(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1.
What is the InChIKey of 4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is IDSGSQOQKGXVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-15(2,6-9-24-3)14(23)22-7-4-11(5-8-22)13-20-10-12(21-13)16(17,18)19/h10-11H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one?
4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 347.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 86791067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).