(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

C38H49F4N3O6 — CID 118550958

IUPAC(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
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C38H49F4N3O6/c1-35(2,3)45-21-30(23-8-11-26(50-7)12-9-23)37(39,22-45)34(49)44-19-28(29(20-44)32(46)47)27-13-10-25(38(40,41)42)18-31(27)43-16-14-24(15-17-43)33(48)51-36(4,5)6/h8-13,18,24,28-30H,14-17,19-22H2,1-7H3,(H,46,47)/t28-,29+,30+,37+/m1/s1
InChIKeyJKVZRMCCMGAHEM-NTDQYBIRSA-N
MW719.82 g/mol
LogP6.50
Rot. Bonds7

About (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

(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 (PubChem CID 118550958) has the molecular formula C38H49F4N3O6 and a molecular weight of 719.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118550958
Molecular FormulaC38H49F4N3O6
Molecular Weight719.82 g/mol
Exact Mass719.36
IUPAC Name(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
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C38H49F4N3O6/c1-35(2,3)45-21-30(23-8-11-26(50-7)12-9-23)37(39,22-45)34(49)44-19-28(29(20-44)32(46)47)27-13-10-25(38(40,41)42)18-31(27)43-16-14-24(15-17-43)33(48)51-36(4,5)6/h8-13,18,24,28-30H,14-17,19-22H2,1-7H3,(H,46,47)/t28-,29+,30+,37+/m1/s1
InChIKeyJKVZRMCCMGAHEM-NTDQYBIRSA-N
XLogP6.50
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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-[(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
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
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-[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-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186937
1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195470
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195824
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
methyl 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550932
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736898
(2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
CID 126749178

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)OC(C)(C)C)CC3)C2)cc1.
What is the InChIKey of (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?
The InChIKey is JKVZRMCCMGAHEM-NTDQYBIRSA-N. The full InChI is InChI=1S/C38H49F4N3O6/c1-35(2,3)45-21-30(23-8-11-26(50-7)12-9-23)37(39,22-45)34(49)44-19-28(29(20-44)32(46)47)27-13-10-25(38(40,41)42)18-31(27)43-16-14-24(15-17-43)33(48)51-36(4,5)6/h8-13,18,24,28-30H,14-17,19-22H2,1-7H3,(H,46,47)/t28-,29+,30+,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 719.82 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118550958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).