1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C16H25F3N4O — CID 72853722

IUPAC1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)CCn1ccnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C16H25F3N4O/c1-21(2)11-12-23-10-7-20-15(23)13-4-8-22(9-5-13)14(24)3-6-16(17,18)19/h7,10,13H,3-6,8-9,11-12H2,1-2H3
InChIKeyVTLIDPKFRRYTKL-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.49
Rot. Bonds6

About 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 72853722) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID72853722
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC Name1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)CCn1ccnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C16H25F3N4O/c1-21(2)11-12-23-10-7-20-15(23)13-4-8-22(9-5-13)14(24)3-6-16(17,18)19/h7,10,13H,3-6,8-9,11-12H2,1-2H3
InChIKeyVTLIDPKFRRYTKL-UHFFFAOYSA-N
XLogP2.49
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 72853722) is 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is CN(C)CCn1ccnc1C1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is VTLIDPKFRRYTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-21(2)11-12-23-10-7-20-15(23)13-4-8-22(9-5-13)14(24)3-6-16(17,18)19/h7,10,13H,3-6,8-9,11-12H2,1-2H3.
What are the key properties of 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 346.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 72853722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).