(3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine

C23H28F3NO2 — CID 67135728

IUPAC(3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine
SMILESCCCOc1cc(C(F)(F)F)ccc1O[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIInChI=1S/C23H28F3NO2/c1-3-13-28-22-14-19(23(24,25)26)9-10-21(22)29-20-11-12-27(15-17(20)2)16-18-7-5-4-6-8-18/h4-10,14,17,20H,3,11-13,15-16H2,1-2H3/t17-,20+/m0/s1
InChIKeyYVSQBXPEPNFRMD-FXAWDEMLSA-N
MW407.48 g/mol
LogP5.78
Rot. Bonds7

About (3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine

(3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine (PubChem CID 67135728) has the molecular formula C23H28F3NO2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine
PubChem CID67135728
Molecular FormulaC23H28F3NO2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine
SMILESCCCOc1cc(C(F)(F)F)ccc1O[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIInChI=1S/C23H28F3NO2/c1-3-13-28-22-14-19(23(24,25)26)9-10-21(22)29-20-11-12-27(15-17(20)2)16-18-7-5-4-6-8-18/h4-10,14,17,20H,3,11-13,15-16H2,1-2H3/t17-,20+/m0/s1
InChIKeyYVSQBXPEPNFRMD-FXAWDEMLSA-N
XLogP5.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine?
The IUPAC name of (3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine (CID 67135728) is (3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine.
What is the SMILES notation for (3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine?
The canonical SMILES for (3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine is CCCOc1cc(C(F)(F)F)ccc1O[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C.
What is the InChIKey of (3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine?
The InChIKey is YVSQBXPEPNFRMD-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H28F3NO2/c1-3-13-28-22-14-19(23(24,25)26)9-10-21(22)29-20-11-12-27(15-17(20)2)16-18-7-5-4-6-8-18/h4-10,14,17,20H,3,11-13,15-16H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine?
(3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine has a molecular weight of 407.48 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine is sourced from PubChem (CID 67135728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).