anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid

C36H46F4N2O4 — CID 144968526

IUPACanisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccccc1.C[C@@H]1CN(C(C)(C)C)C[C@@]1(F)C(=O)N1CCC(c2ccc(C(F)(F)F)cc2C2=CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C29H38F4N2O3.C7H8O/c1-18-16-35(27(2,3)4)17-28(18,30)26(38)34-13-11-20(12-14-34)23-10-9-22(29(31,32)33)15-24(23)19-5-7-21(8-6-19)25(36)37;1-8-7-5-3-2-4-6-7/h5,9-10,15,18,20-21H,6-8,11-14,16-17H2,1-4H3,(H,36,37);2-6H,1H3/t18-,21?,28+;/m1./s1
InChIKeyDAJDSROTWHBFHC-NSDLBZHXSA-N
MW646.77 g/mol
LogP7.83
Rot. Bonds5

About anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid

anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 144968526) has the molecular formula C36H46F4N2O4 and a molecular weight of 646.77 g/mol. Its IUPAC name is anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Nameanisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID144968526
Molecular FormulaC36H46F4N2O4
Molecular Weight646.77 g/mol
Exact Mass646.34
IUPAC Nameanisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccccc1.C[C@@H]1CN(C(C)(C)C)C[C@@]1(F)C(=O)N1CCC(c2ccc(C(F)(F)F)cc2C2=CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C29H38F4N2O3.C7H8O/c1-18-16-35(27(2,3)4)17-28(18,30)26(38)34-13-11-20(12-14-34)23-10-9-22(29(31,32)33)15-24(23)19-5-7-21(8-6-19)25(36)37;1-8-7-5-3-2-4-6-7/h5,9-10,15,18,20-21H,6-8,11-14,16-17H2,1-4H3,(H,36,37);2-6H,1H3/t18-,21?,28+;/m1./s1
InChIKeyDAJDSROTWHBFHC-NSDLBZHXSA-N
XLogP7.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550895
[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 130187157
1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130187034
1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749262
1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
CID 129314830
1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid
CID 126749496
1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
CID 126736908
(3R,4S)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 118550958
bis(1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-one);(3R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;bis([(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;tert-butyl 4-[2-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate;1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidin-4-one
CID 158934228
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
1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 130195636
[(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 130195879

Frequently Asked Questions

What is the IUPAC name of anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid (CID 144968526) is anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid is COc1ccccc1.C[C@@H]1CN(C(C)(C)C)C[C@@]1(F)C(=O)N1CCC(c2ccc(C(F)(F)F)cc2C2=CCC(C(=O)O)CC2)CC1.
What is the InChIKey of anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DAJDSROTWHBFHC-NSDLBZHXSA-N. The full InChI is InChI=1S/C29H38F4N2O3.C7H8O/c1-18-16-35(27(2,3)4)17-28(18,30)26(38)34-13-11-20(12-14-34)23-10-9-22(29(31,32)33)15-24(23)19-5-7-21(8-6-19)25(36)37;1-8-7-5-3-2-4-6-7/h5,9-10,15,18,20-21H,6-8,11-14,16-17H2,1-4H3,(H,36,37);2-6H,1H3/t18-,21?,28+;/m1./s1.
What are the key properties of anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid?
anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 646.77 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 144968526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).