(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

Related Compounds

4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774568
1-(3-methylcyclobutyl)oxy-4-(trifluoromethoxy)benzene
CID 167570136
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
CID 156774739
3-[4-(trifluoromethoxy)phenoxy]cyclobutan-1-amine;hydrochloride
CID 167609158
ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
CID 156774572
trifluoromethoxybenzene
CID 157402708
N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99903578
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774066
trifluoromethoxybenzene fluoride
CID 158305019
4-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]pyridine
CID 18357038
(2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
CID 166650412
[(2S,4R)-1-(4-phenylphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-2-yl]methanol
CID 166004234

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).