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

C14H20F3N3O — CID 96578748

IUPAC4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCc1nccn1C[C@H]1CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O/c1-11-18-6-8-19(11)9-12-3-2-7-20(10-12)13(21)4-5-14(15,16)17/h6,8,12H,2-5,7,9-10H2,1H3/t12-/m1/s1
InChIKeyDGRXICITOGPLND-GFCCVEGCSA-N
MW303.33 g/mol
LogP2.77
Rot. Bonds4

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

4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 96578748) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
PubChem CID96578748
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCc1nccn1C[C@H]1CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O/c1-11-18-6-8-19(11)9-12-3-2-7-20(10-12)13(21)4-5-14(15,16)17/h6,8,12H,2-5,7,9-10H2,1H3/t12-/m1/s1
InChIKeyDGRXICITOGPLND-GFCCVEGCSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one (CID 96578748) is 4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one is Cc1nccn1C[C@H]1CCCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is DGRXICITOGPLND-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-11-18-6-8-19(11)9-12-3-2-7-20(10-12)13(21)4-5-14(15,16)17/h6,8,12H,2-5,7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 303.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 96578748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).