(2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine

C19H17F6NO3 — CID 166644345

IUPAC(2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine
SMILESFC(F)(F)OC[C@@H]1C[C@H](Oc2ccc(OC(F)(F)F)cc2)CN1c1ccccc1
InChIInChI=1S/C19H17F6NO3/c20-18(21,22)27-12-14-10-17(11-26(14)13-4-2-1-3-5-13)28-15-6-8-16(9-7-15)29-19(23,24)25/h1-9,14,17H,10-12H2/t14-,17-/m0/s1
InChIKeyKSABHMHKYBNHEE-YOEHRIQHSA-N
MW421.34 g/mol
LogP5.15
Rot. Bonds6

About (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine

(2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine (PubChem CID 166644345) has the molecular formula C19H17F6NO3 and a molecular weight of 421.34 g/mol. Its IUPAC name is (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine
PubChem CID166644345
Molecular FormulaC19H17F6NO3
Molecular Weight421.34 g/mol
Exact Mass421.11
IUPAC Name(2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine
SMILESFC(F)(F)OC[C@@H]1C[C@H](Oc2ccc(OC(F)(F)F)cc2)CN1c1ccccc1
InChIInChI=1S/C19H17F6NO3/c20-18(21,22)27-12-14-10-17(11-26(14)13-4-2-1-3-5-13)28-15-6-8-16(9-7-15)29-19(23,24)25/h1-9,14,17H,10-12H2/t14-,17-/m0/s1
InChIKeyKSABHMHKYBNHEE-YOEHRIQHSA-N
XLogP5.15
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine 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 (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine?
The IUPAC name of (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine (CID 166644345) is (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine.
What is the SMILES notation for (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine?
The canonical SMILES for (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine is FC(F)(F)OC[C@@H]1C[C@H](Oc2ccc(OC(F)(F)F)cc2)CN1c1ccccc1.
What is the InChIKey of (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine?
The InChIKey is KSABHMHKYBNHEE-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H17F6NO3/c20-18(21,22)27-12-14-10-17(11-26(14)13-4-2-1-3-5-13)28-15-6-8-16(9-7-15)29-19(23,24)25/h1-9,14,17H,10-12H2/t14-,17-/m0/s1.
What are the key properties of (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine?
(2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine has a molecular weight of 421.34 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine is sourced from PubChem (CID 166644345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).