4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride

C92H110Cl2F9N13O14 — CID 158523233

About 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride

4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 158523233) has the molecular formula C92H110Cl2F9N13O14 and a molecular weight of 1863.86 g/mol. Its IUPAC name is 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride
• PubChem CID: 158523233
• Molecular Formula: C92H110Cl2F9N13O14
• Molecular Weight: 1863.86 g/mol
• Exact Mass: 1861.75
• IUPAC Name: 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride
• SMILES: COC(=O)[C@]1(F)CNC[C@H]1c1ccc(OC)cc1.COC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC)CC2)CN1.COC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC)CC2)CN1C(=O)[C@]1(F)CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CN(c3ccnc(C)n3)C[C@@]2(F)C(=O)O)cc1.Cc1nccc(Cl)n1.Cl
• InChI: InChI=1S/C37H43F4N5O5.C20H27F3N2O3.C17H18FN3O3.C13H16FNO3.C5H5ClN2.ClH/c1-23-42-14-11-33(43-23)45-20-31(24-5-8-29(50-3)9-6-24)36(38,22-45)35(48)46-19-26(17-28(46)21-49-2)30-10-7-27(37(39,40)41)18-32(30)44-15-12-25(13-16-44)34(47)51-4;1-27-12-16-9-14(11-24-16)17-4-3-15(20(21,22)23)10-18(17)25-7-5-13(6-8-25)19(26)28-2;1-11-19-8-7-15(20-11)21-9-14(17(18,10-21)16(22)23)12-3-5-13(24-2)6-4-12;1-17-10-5-3-9(4-6-10)11-7-15-8-13(11,14)12(16)18-2;1-4-7-3-2-5(6)8-4;/h5-11,14,18,25-26,28,31H,12-13,15-17,19-22H2,1-4H3;3-4,10,13-14,16,24H,5-9,11-12H2,1-2H3;3-8,14H,9-10H2,1-2H3,(H,22,23);3-6,11,15H,7-8H2,1-2H3;2-3H,1H3;1H/t26-,28+,31+,36+;14-,16+;14-,17-;11-,13-;;/m1100../s1
• InChIKey: ZZVJIMHDJSBFOC-NSWLJXKUSA-N
• XLogP: 14.05
• TPSA: 297.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.86
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride?

The IUPAC name of 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride (CID 158523233) is 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride.

What is the SMILES notation for 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride?

The canonical SMILES for 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride is COC(=O)[C@]1(F)CNC[C@H]1c1ccc(OC)cc1.COC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC)CC2)CN1.COC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC)CC2)CN1C(=O)[C@]1(F)CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CN(c3ccnc(C)n3)C[C@@]2(F)C(=O)O)cc1.Cc1nccc(Cl)n1.Cl.

What is the InChIKey of 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride?

The InChIKey is ZZVJIMHDJSBFOC-NSWLJXKUSA-N. The full InChI is InChI=1S/C37H43F4N5O5.C20H27F3N2O3.C17H18FN3O3.C13H16FNO3.C5H5ClN2.ClH/c1-23-42-14-11-33(43-23)45-20-31(24-5-8-29(50-3)9-6-24)36(38,22-45)35(48)46-19-26(17-28(46)21-49-2)30-10-7-27(37(39,40)41)18-32(30)44-15-12-25(13-16-44)34(47)51-4;1-27-12-16-9-14(11-24-16)17-4-3-15(20(21,22)23)10-18(17)25-7-5-13(6-8-25)19(26)28-2;1-11-19-8-7-15(20-11)21-9-14(17(18,10-21)16(22)23)12-3-5-13(24-2)6-4-12;1-17-10-5-3-9(4-6-10)11-7-15-8-13(11,14)12(16)18-2;1-4-7-3-2-5(6)8-4;/h5-11,14,18,25-26,28,31H,12-13,15-17,19-22H2,1-4H3;3-4,10,13-14,16,24H,5-9,11-12H2,1-2H3;3-8,14H,9-10H2,1-2H3,(H,22,23);3-6,11,15H,7-8H2,1-2H3;2-3H,1H3;1H/t26-,28+,31+,36+;14-,16+;14-,17-;11-,13-;;/m1100../s1.

What are the key properties of 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride?

4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 1863.86 g/mol, XLogP of 14.05, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-methylpyrimidine;(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 158523233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).