1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one

C13H14F3N3O — CID 125142252

IUPAC1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C13H14F3N3O/c1-2-4-11(20)19-6-3-5-9(8-19)12-17-7-10(18-12)13(14,15)16/h7,9H,3,5-6,8H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyOVDKNTMUWXRGER-SECBINFHSA-N
MW285.27 g/mol
LogP2.16
Rot. Bonds1

About 1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 125142252) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one
PubChem CID125142252
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C13H14F3N3O/c1-2-4-11(20)19-6-3-5-9(8-19)12-17-7-10(18-12)13(14,15)16/h7,9H,3,5-6,8H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyOVDKNTMUWXRGER-SECBINFHSA-N
XLogP2.16
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one (CID 125142252) is 1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1.
What is the InChIKey of 1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is OVDKNTMUWXRGER-SECBINFHSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-2-4-11(20)19-6-3-5-9(8-19)12-17-7-10(18-12)13(14,15)16/h7,9H,3,5-6,8H2,1H3,(H,17,18)/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 285.27 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 125142252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).