4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one

C15H22F3N3O2 — CID 97119482

IUPAC4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCn1ccnc1[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C15H22F3N3O2/c1-23-10-9-20-8-6-19-14(20)12-3-2-7-21(11-12)13(22)4-5-15(16,17)18/h6,8,12H,2-5,7,9-11H2,1H3/t12-/m1/s1
InChIKeySDUJTSUQBIKOFK-GFCCVEGCSA-N
MW333.35 g/mol
LogP2.58
Rot. Bonds6

About 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 97119482) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one
PubChem CID97119482
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCn1ccnc1[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C15H22F3N3O2/c1-23-10-9-20-8-6-19-14(20)12-3-2-7-21(11-12)13(22)4-5-15(16,17)18/h6,8,12H,2-5,7,9-11H2,1H3/t12-/m1/s1
InChIKeySDUJTSUQBIKOFK-GFCCVEGCSA-N
XLogP2.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[3-(2-ethyl-1H-imidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 53623121
1-(methoxyacetyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-3-carboxamide
CID 50966365
1-[3-(2-Methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 53618996
1-[3-(2-Methylimidazol-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 53620398
4-ethyl-5-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56718322
1-(ethoxyacetyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
CID 70720685
4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(methoxyacetyl)piperidine
CID 70737829
1-{[(cyclopropylmethyl)thio]acetyl}-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
CID 70784281
1-[3-(2-Ethylimidazol-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 72044143
N,N-dimethyl-2-{2-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine
CID 72853722
1-(methoxyacetyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide
CID 72880226
4-(1-methyl-1H-imidazol-2-yl)-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperidine
CID 72935564

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one (CID 97119482) is 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one is COCCn1ccnc1[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is SDUJTSUQBIKOFK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-23-10-9-20-8-6-19-14(20)12-3-2-7-21(11-12)13(22)4-5-15(16,17)18/h6,8,12H,2-5,7,9-11H2,1H3/t12-/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 333.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 97119482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).