About benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 161196786) has the molecular formula C116H147ClF12N6O16
and a molecular weight of 2144.91 g/mol. Its IUPAC name is benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
Frequently Asked Questions
What is the IUPAC name of benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 161196786) is benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride is CC(C)(CCOc1cc(C(F)(F)F)ccc1C1CCNCC1)C(=O)OCc1ccccc1.COc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3OCCC(C)(C)C(=O)O)CC2)cc1.COc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3OCCC(C)(C)C(=O)OCc3ccccc3)CC2)cc1.COc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)O)cc1.Cl.
What is the InChIKey of benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is HRBJEZGXOVDXDQ-GATGFLHLSA-N. The full InChI is InChI=1S/C41H50F4N2O5.C34H44F4N2O5.C25H30F3NO3.C16H22FNO3.ClH/c1-38(2,3)47-25-34(30-12-15-32(50-6)16-13-30)40(42,27-47)36(48)46-21-18-29(19-22-46)33-17-14-31(41(43,44)45)24-35(33)51-23-20-39(4,5)37(49)52-26-28-10-8-7-9-11-28;1-31(2,3)40-20-27(23-7-10-25(44-6)11-8-23)33(35,21-40)29(41)39-16-13-22(14-17-39)26-12-9-24(34(36,37)38)19-28(26)45-18-15-32(4,5)30(42)43;1-24(2,23(30)32-17-18-6-4-3-5-7-18)12-15-31-22-16-20(25(26,27)28)8-9-21(22)19-10-13-29-14-11-19;1-15(2,3)18-9-13(16(17,10-18)14(19)20)11-5-7-12(21-4)8-6-11;/h7-17,24,29,34H,18-23,25-27H2,1-6H3;7-12,19,22,27H,13-18,20-21H2,1-6H3,(H,42,43);3-9,16,19,29H,10-15,17H2,1-2H3;5-8,13H,9-10H2,1-4H3,(H,19,20);1H/t34-,40-;27-,33-;;13-,16-;/m00.0./s1.
What are the key properties of benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 2144.91 g/mol, XLogP of 24.29, 31 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 161196786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).