4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide

C21H21F5N2O4 — CID 166650344

IUPAC4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide
SMILESCOc1cc(N2CC(Oc3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)F)ccc1C(N)=O
InChIInChI=1S/C21H21F5N2O4/c1-30-18-9-13(4-7-17(18)19(27)29)28-10-16(8-14(28)11-31-20(22)23)32-15-5-2-12(3-6-15)21(24,25)26/h2-7,9,14,16,20H,8,10-11H2,1H3,(H2,27,29)/t14-,16?/m0/s1
InChIKeyJSCQBXWESINCFL-LBAUFKAWSA-N
MW460.40 g/mol
LogP4.08
Rot. Bonds8

About 4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide

4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide (PubChem CID 166650344) has the molecular formula C21H21F5N2O4 and a molecular weight of 460.40 g/mol. Its IUPAC name is 4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide
PubChem CID166650344
Molecular FormulaC21H21F5N2O4
Molecular Weight460.40 g/mol
Exact Mass460.14
IUPAC Name4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide
SMILESCOc1cc(N2CC(Oc3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)F)ccc1C(N)=O
InChIInChI=1S/C21H21F5N2O4/c1-30-18-9-13(4-7-17(18)19(27)29)28-10-16(8-14(28)11-31-20(22)23)32-15-5-2-12(3-6-15)21(24,25)26/h2-7,9,14,16,20H,8,10-11H2,1H3,(H2,27,29)/t14-,16?/m0/s1
InChIKeyJSCQBXWESINCFL-LBAUFKAWSA-N
XLogP4.08
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 156774567
2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 167377628
4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774568
tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate
CID 156773930
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156774761
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid
CID 156774403
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
CID 156773919
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
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
ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
CID 156774572

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide?
The IUPAC name of 4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide (CID 166650344) is 4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide?
The canonical SMILES for 4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide is COc1cc(N2CC(Oc3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)F)ccc1C(N)=O.
What is the InChIKey of 4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide?
The InChIKey is JSCQBXWESINCFL-LBAUFKAWSA-N. The full InChI is InChI=1S/C21H21F5N2O4/c1-30-18-9-13(4-7-17(18)19(27)29)28-10-16(8-14(28)11-31-20(22)23)32-15-5-2-12(3-6-15)21(24,25)26/h2-7,9,14,16,20H,8,10-11H2,1H3,(H2,27,29)/t14-,16?/m0/s1.
What are the key properties of 4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide?
4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide has a molecular weight of 460.40 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide is sourced from PubChem (CID 166650344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).