1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone

C20H27F3N2O2 — CID 91921233

IUPAC1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]2CO)CC1
InChIInChI=1S/C20H27F3N2O2/c1-14(27)25-8-6-15(7-9-25)18-12-24(11-17(18)13-26)10-16-4-2-3-5-19(16)20(21,22)23/h2-5,15,17-18,26H,6-13H2,1H3/t17-,18-/m0/s1
InChIKeyXARJOXDVXMRZAG-ROUUACIJSA-N
MW384.44 g/mol
LogP3.00
Rot. Bonds4

About 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone

1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone (PubChem CID 91921233) has the molecular formula C20H27F3N2O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
PubChem CID91921233
Molecular FormulaC20H27F3N2O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC Name1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]2CO)CC1
InChIInChI=1S/C20H27F3N2O2/c1-14(27)25-8-6-15(7-9-25)18-12-24(11-17(18)13-26)10-16-4-2-3-5-19(16)20(21,22)23/h2-5,15,17-18,26H,6-13H2,1H3/t17-,18-/m0/s1
InChIKeyXARJOXDVXMRZAG-ROUUACIJSA-N
XLogP3.00
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone (CID 91921233) is 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC([C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]2CO)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is XARJOXDVXMRZAG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27F3N2O2/c1-14(27)25-8-6-15(7-9-25)18-12-24(11-17(18)13-26)10-16-4-2-3-5-19(16)20(21,22)23/h2-5,15,17-18,26H,6-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 384.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91921233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).