ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate

C21H22F3NO4 — CID 156774572

IUPACethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@H](Oc3ccc(C(F)(F)F)cc3)C[C@H]2CO)cc1
InChIInChI=1S/C21H22F3NO4/c1-2-28-20(27)14-3-7-16(8-4-14)25-12-19(11-17(25)13-26)29-18-9-5-15(6-10-18)21(22,23)24/h3-10,17,19,26H,2,11-13H2,1H3/t17-,19+/m0/s1
InChIKeyQCNKEUFFUFNSSQ-PKOBYXMFSA-N
MW409.40 g/mol
LogP3.90
Rot. Bonds6

About ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate

ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate (PubChem CID 156774572) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
PubChem CID156774572
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Nameethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@H](Oc3ccc(C(F)(F)F)cc3)C[C@H]2CO)cc1
InChIInChI=1S/C21H22F3NO4/c1-2-28-20(27)14-3-7-16(8-4-14)25-12-19(11-17(25)13-26)29-18-9-5-15(6-10-18)21(22,23)24/h3-10,17,19,26H,2,11-13H2,1H3/t17-,19+/m0/s1
InChIKeyQCNKEUFFUFNSSQ-PKOBYXMFSA-N
XLogP3.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774568
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646608
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
CID 156774739
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
CID 156773919
(2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
CID 166650412
4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644491
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 166646592
methyl N-[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774037
4-[(2S,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
CID 156805122

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate (CID 156774572) is ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C[C@H](Oc3ccc(C(F)(F)F)cc3)C[C@H]2CO)cc1.
What is the InChIKey of ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate?
The InChIKey is QCNKEUFFUFNSSQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-2-28-20(27)14-3-7-16(8-4-14)25-12-19(11-17(25)13-26)29-18-9-5-15(6-10-18)21(22,23)24/h3-10,17,19,26H,2,11-13H2,1H3/t17-,19+/m0/s1.
What are the key properties of ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate?
ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate has a molecular weight of 409.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 156774572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).