(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine

C21H22F3NO2 — CID 25174512

IUPAC(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine
SMILESFC(F)(F)c1cccc([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)c1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)17-7-3-5-15(11-17)16-6-4-10-25(12-16)13-18-14-26-19-8-1-2-9-20(19)27-18/h1-3,5,7-9,11,16,18H,4,6,10,12-14H2/t16-,18-/m0/s1
InChIKeyJISRIEQBWXKVCE-WMZOPIPTSA-N
MW377.41 g/mol
LogP4.72
Rot. Bonds3

About (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine

(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine (PubChem CID 25174512) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine
PubChem CID25174512
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine
SMILESFC(F)(F)c1cccc([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)c1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)17-7-3-5-15(11-17)16-6-4-10-25(12-16)13-18-14-26-19-8-1-2-9-20(19)27-18/h1-3,5,7-9,11,16,18H,4,6,10,12-14H2/t16-,18-/m0/s1
InChIKeyJISRIEQBWXKVCE-WMZOPIPTSA-N
XLogP4.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine (CID 25174512) is (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine is FC(F)(F)c1cccc([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)c1.
What is the InChIKey of (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine?
The InChIKey is JISRIEQBWXKVCE-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H22F3NO2/c22-21(23,24)17-7-3-5-15(11-17)16-6-4-10-25(12-16)13-18-14-26-19-8-1-2-9-20(19)27-18/h1-3,5,7-9,11,16,18H,4,6,10,12-14H2/t16-,18-/m0/s1.
What are the key properties of (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine?
(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine has a molecular weight of 377.41 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 25174512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).