1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C13H16F3N3O — CID 122155868

IUPAC1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2nc(C(F)(F)F)cn2C)C1
InChIInChI=1S/C13H16F3N3O/c1-3-11(20)19-6-4-5-9(7-19)12-17-10(8-18(12)2)13(14,15)16/h3,8-9H,1,4-7H2,2H3
InChIKeyPWBBQOCVGHVBMM-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.33
Rot. Bonds2

About 1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122155868) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID122155868
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2nc(C(F)(F)F)cn2C)C1
InChIInChI=1S/C13H16F3N3O/c1-3-11(20)19-6-4-5-9(7-19)12-17-10(8-18(12)2)13(14,15)16/h3,8-9H,1,4-7H2,2H3
InChIKeyPWBBQOCVGHVBMM-UHFFFAOYSA-N
XLogP2.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 122155868) is 1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2nc(C(F)(F)F)cn2C)C1.
What is the InChIKey of 1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PWBBQOCVGHVBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-3-11(20)19-6-4-5-9(7-19)12-17-10(8-18(12)2)13(14,15)16/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 287.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122155868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).