4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid

C20H20F3NO4 — CID 156774568

IUPAC4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
SMILESCOC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20F3NO4/c1-27-12-16-10-18(28-17-8-4-14(5-9-17)20(21,22)23)11-24(16)15-6-2-13(3-7-15)19(25)26/h2-9,16,18H,10-12H2,1H3,(H,25,26)/t16-,18+/m0/s1
InChIKeyDFCAQMITIZSIDY-FUHWJXTLSA-N
MW395.38 g/mol
LogP4.08
Rot. Bonds6

About 4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid

4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid (PubChem CID 156774568) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
PubChem CID156774568
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
SMILESCOC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20F3NO4/c1-27-12-16-10-18(28-17-8-4-14(5-9-17)20(21,22)23)11-24(16)15-6-2-13(3-7-15)19(25)26/h2-9,16,18H,10-12H2,1H3,(H,25,26)/t16-,18+/m0/s1
InChIKeyDFCAQMITIZSIDY-FUHWJXTLSA-N
XLogP4.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
CID 156774572
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
CID 156774739
2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 167377628
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
CID 156773919
4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
CID 156774698
4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide
CID 166650344
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774066
tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate
CID 156773930
(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 166644286
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 166644200
methyl (3S)-3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 156774112
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid (CID 156774568) is 4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid is COC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The InChIKey is DFCAQMITIZSIDY-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-27-12-16-10-18(28-17-8-4-14(5-9-17)20(21,22)23)11-24(16)15-6-2-13(3-7-15)19(25)26/h2-9,16,18H,10-12H2,1H3,(H,25,26)/t16-,18+/m0/s1.
What are the key properties of 4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid?
4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid has a molecular weight of 395.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 156774568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).