(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine

C21H22F3NO3 — CID 67637810

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
SMILESCN1CC[C@@H](c2cccc(C(F)(F)F)c2)[C@H](COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H22F3NO3/c1-25-8-7-18(14-3-2-4-16(9-14)21(22,23)24)15(11-25)12-26-17-5-6-19-20(10-17)28-13-27-19/h2-6,9-10,15,18H,7-8,11-13H2,1H3/t15-,18-/m0/s1
InChIKeyBGYILVARQZBQJU-YJBOKZPZSA-N
MW393.41 g/mol
LogP4.55
Rot. Bonds4

About (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine (PubChem CID 67637810) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
PubChem CID67637810
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
SMILESCN1CC[C@@H](c2cccc(C(F)(F)F)c2)[C@H](COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H22F3NO3/c1-25-8-7-18(14-3-2-4-16(9-14)21(22,23)24)15(11-25)12-26-17-5-6-19-20(10-17)28-13-27-19/h2-6,9-10,15,18H,7-8,11-13H2,1H3/t15-,18-/m0/s1
InChIKeyBGYILVARQZBQJU-YJBOKZPZSA-N
XLogP4.55
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[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 (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine (CID 67637810) is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine is CN1CC[C@@H](c2cccc(C(F)(F)F)c2)[C@H](COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine?
The InChIKey is BGYILVARQZBQJU-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-25-8-7-18(14-3-2-4-16(9-14)21(22,23)24)15(11-25)12-26-17-5-6-19-20(10-17)28-13-27-19/h2-6,9-10,15,18H,7-8,11-13H2,1H3/t15-,18-/m0/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine?
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine has a molecular weight of 393.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 67637810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).