[(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate

C18H22F3NO3 — CID 46089285

IUPAC[(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3NO3/c1-12(25-13(2)23)17(24)22-9-7-15(8-10-22)11-14-3-5-16(6-4-14)18(19,20)21/h3-6,12,15H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyPXSPVZMUDLHHPH-LBPRGKRZSA-N
MW357.37 g/mol
LogP3.44
Rot. Bonds4

About [(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate

[(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate (PubChem CID 46089285) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate
PubChem CID46089285
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name[(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3NO3/c1-12(25-13(2)23)17(24)22-9-7-15(8-10-22)11-14-3-5-16(6-4-14)18(19,20)21/h3-6,12,15H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyPXSPVZMUDLHHPH-LBPRGKRZSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate?
The IUPAC name of [(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate (CID 46089285) is [(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate?
The InChIKey is PXSPVZMUDLHHPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-12(25-13(2)23)17(24)22-9-7-15(8-10-22)11-14-3-5-16(6-4-14)18(19,20)21/h3-6,12,15H,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate?
[(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate has a molecular weight of 357.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate is sourced from PubChem (CID 46089285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).