1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane

C17H26F5N3O — CID 156730965

IUPAC1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane
SMILESC=C(CCn1cc(C)nc1C(O)C(F)(F)F)N1CCC(F)(F)CC1.CC
InChIInChI=1S/C15H20F5N3O.C2H6/c1-10-9-23(13(21-10)12(24)15(18,19)20)6-3-11(2)22-7-4-14(16,17)5-8-22;1-2/h9,12,24H,2-8H2,1H3;1-2H3
InChIKeyDBJFYFFMVNPEIS-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.45
Rot. Bonds5

About 1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane

1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane (PubChem CID 156730965) has the molecular formula C17H26F5N3O and a molecular weight of 383.41 g/mol. Its IUPAC name is 1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane.

Molecular Properties

Compound Name1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane
PubChem CID156730965
Molecular FormulaC17H26F5N3O
Molecular Weight383.41 g/mol
Exact Mass383.20
IUPAC Name1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane
SMILESC=C(CCn1cc(C)nc1C(O)C(F)(F)F)N1CCC(F)(F)CC1.CC
InChIInChI=1S/C15H20F5N3O.C2H6/c1-10-9-23(13(21-10)12(24)15(18,19)20)6-3-11(2)22-7-4-14(16,17)5-8-22;1-2/h9,12,24H,2-8H2,1H3;1-2H3
InChIKeyDBJFYFFMVNPEIS-UHFFFAOYSA-N
XLogP4.45
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane?
The IUPAC name of 1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane (CID 156730965) is 1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane.
What is the SMILES notation for 1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane?
The canonical SMILES for 1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane is C=C(CCn1cc(C)nc1C(O)C(F)(F)F)N1CCC(F)(F)CC1.CC.
What is the InChIKey of 1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane?
The InChIKey is DBJFYFFMVNPEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5N3O.C2H6/c1-10-9-23(13(21-10)12(24)15(18,19)20)6-3-11(2)22-7-4-14(16,17)5-8-22;1-2/h9,12,24H,2-8H2,1H3;1-2H3.
What are the key properties of 1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane?
1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane has a molecular weight of 383.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4,4-difluoropiperidin-1-yl)but-3-enyl]-4-methylimidazol-2-yl]-2,2,2-trifluoroethanol;ethane is sourced from PubChem (CID 156730965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).