methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate

C21H20F5NO4 — CID 156694702

IUPACmethyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(O)(c3ccc(C(F)(F)F)cc3)CC2COC(F)F)cc1
InChIInChI=1S/C21H20F5NO4/c1-30-18(28)13-2-8-16(9-3-13)27-12-20(29,10-17(27)11-31-19(22)23)14-4-6-15(7-5-14)21(24,25)26/h2-9,17,19,29H,10-12H2,1H3
InChIKeyKKLPADLNHYJCOT-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.20
Rot. Bonds6

About methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate

methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate (PubChem CID 156694702) has the molecular formula C21H20F5NO4 and a molecular weight of 445.38 g/mol. Its IUPAC name is methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
PubChem CID156694702
Molecular FormulaC21H20F5NO4
Molecular Weight445.38 g/mol
Exact Mass445.13
IUPAC Namemethyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(O)(c3ccc(C(F)(F)F)cc3)CC2COC(F)F)cc1
InChIInChI=1S/C21H20F5NO4/c1-30-18(28)13-2-8-16(9-3-13)27-12-20(29,10-17(27)11-31-19(22)23)14-4-6-15(7-5-14)21(24,25)26/h2-9,17,19,29H,10-12H2,1H3
InChIKeyKKLPADLNHYJCOT-UHFFFAOYSA-N
XLogP4.20
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate 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-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146297998
4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166646511
methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate
CID 156774236
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate
CID 156773944
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide
CID 146298541
methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate
CID 156774136
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
methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
CID 175135341
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 methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate (CID 156694702) is methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CC(O)(c3ccc(C(F)(F)F)cc3)CC2COC(F)F)cc1.
What is the InChIKey of methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate?
The InChIKey is KKLPADLNHYJCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO4/c1-30-18(28)13-2-8-16(9-3-13)27-12-20(29,10-17(27)11-31-19(22)23)14-4-6-15(7-5-14)21(24,25)26/h2-9,17,19,29H,10-12H2,1H3.
What are the key properties of methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate?
methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate has a molecular weight of 445.38 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 156694702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).