3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one

C14H20F3N3O — CID 136542141

IUPAC3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one
SMILESCn1cncc1CCC(=O)N1CCC(CC(F)(F)F)CC1
InChIInChI=1S/C14H20F3N3O/c1-19-10-18-9-12(19)2-3-13(21)20-6-4-11(5-7-20)8-14(15,16)17/h9-11H,2-8H2,1H3
InChIKeyYXTSSRJNVTZDHS-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.54
Rot. Bonds4

About 3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one

3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one (PubChem CID 136542141) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one
PubChem CID136542141
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one
SMILESCn1cncc1CCC(=O)N1CCC(CC(F)(F)F)CC1
InChIInChI=1S/C14H20F3N3O/c1-19-10-18-9-12(19)2-3-13(21)20-6-4-11(5-7-20)8-14(15,16)17/h9-11H,2-8H2,1H3
InChIKeyYXTSSRJNVTZDHS-UHFFFAOYSA-N
XLogP2.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one (CID 136542141) is 3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one is Cn1cncc1CCC(=O)N1CCC(CC(F)(F)F)CC1.
What is the InChIKey of 3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one?
The InChIKey is YXTSSRJNVTZDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-19-10-18-9-12(19)2-3-13(21)20-6-4-11(5-7-20)8-14(15,16)17/h9-11H,2-8H2,1H3.
What are the key properties of 3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one?
3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one has a molecular weight of 303.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 136542141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).