(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C104H119F15N12O10 — CID 159810385

About (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 159810385) has the molecular formula C104H119F15N12O10 and a molecular weight of 1982.14 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• PubChem CID: 159810385
• Molecular Formula: C104H119F15N12O10
• Molecular Weight: 1982.14 g/mol
• Exact Mass: 1980.89
• IUPAC Name: (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• SMILES: CC[C@H]1CN(C(=O)[C@]2(F)CN(Cc3ccccc3)C[C@H]2c2ccc(F)cn2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.CC[C@H]1CN(C(=O)[C@]2(F)CNC[C@H]2c2ccc(F)cn2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.CC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.O=C(O)[C@]1(F)CN(Cc2ccccc2)C[C@H]1c1ccc(F)cn1
• InChI: InChI=1S/C37H41F5N4O3.C30H35F5N4O3.C20H27F3N2O2.C17H16F2N2O2/c1-3-25-20-46(21-30(25)29-11-9-27(37(40,41)42)17-33(29)45-15-13-26(14-16-45)34(47)49-2)35(48)36(39)23-44(19-24-7-5-4-6-8-24)22-31(36)32-12-10-28(38)18-43-32;1-3-18-15-39(28(41)29(32)17-36-14-24(29)25-7-5-21(31)13-37-25)16-23(18)22-6-4-20(30(33,34)35)12-26(22)38-10-8-19(9-11-38)27(40)42-2;1-3-13-11-24-12-17(13)16-5-4-15(20(21,22)23)10-18(16)25-8-6-14(7-9-25)19(26)27-2;18-13-6-7-15(20-8-13)14-10-21(11-17(14,19)16(22)23)9-12-4-2-1-3-5-12/h4-12,17-18,25-26,30-31H,3,13-16,19-23H2,1-2H3;4-7,12-13,18-19,23-24,36H,3,8-11,14-17H2,1-2H3;4-5,10,13-14,17,24H,3,6-9,11-12H2,1-2H3;1-8,14H,9-11H2,(H,22,23)/t25-,30-,31-,36-;18-,23-,24-,29-;13-,17-;14-,17-/m0000/s1
• InChIKey: NKYGJUKYLSIZGG-BWOCXVLDSA-N
• XLogP: 17.69
• TPSA: 235.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.14
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The IUPAC name of (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 159810385) is (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

What is the SMILES notation for (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The canonical SMILES for (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CC[C@H]1CN(C(=O)[C@]2(F)CN(Cc3ccccc3)C[C@H]2c2ccc(F)cn2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.CC[C@H]1CN(C(=O)[C@]2(F)CNC[C@H]2c2ccc(F)cn2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.CC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.O=C(O)[C@]1(F)CN(Cc2ccccc2)C[C@H]1c1ccc(F)cn1.

What is the InChIKey of (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The InChIKey is NKYGJUKYLSIZGG-BWOCXVLDSA-N. The full InChI is InChI=1S/C37H41F5N4O3.C30H35F5N4O3.C20H27F3N2O2.C17H16F2N2O2/c1-3-25-20-46(21-30(25)29-11-9-27(37(40,41)42)17-33(29)45-15-13-26(14-16-45)34(47)49-2)35(48)36(39)23-44(19-24-7-5-4-6-8-24)22-31(36)32-12-10-28(38)18-43-32;1-3-18-15-39(28(41)29(32)17-36-14-24(29)25-7-5-21(31)13-37-25)16-23(18)22-6-4-20(30(33,34)35)12-26(22)38-10-8-19(9-11-38)27(40)42-2;1-3-13-11-24-12-17(13)16-5-4-15(20(21,22)23)10-18(16)25-8-6-14(7-9-25)19(26)27-2;18-13-6-7-15(20-8-13)14-10-21(11-17(14,19)16(22)23)9-12-4-2-1-3-5-12/h4-12,17-18,25-26,30-31H,3,13-16,19-23H2,1-2H3;4-7,12-13,18-19,23-24,36H,3,8-11,14-17H2,1-2H3;4-5,10,13-14,17,24H,3,6-9,11-12H2,1-2H3;1-8,14H,9-11H2,(H,22,23)/t25-,30-,31-,36-;18-,23-,24-,29-;13-,17-;14-,17-/m0000/s1.

What are the key properties of (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 1982.14 g/mol, XLogP of 17.69, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 159810385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).