tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C102H127F18N13O13 — CID 159051146

About tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 159051146) has the molecular formula C102H127F18N13O13 and a molecular weight of 2085.18 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 159051146
• Molecular Formula: C102H127F18N13O13
• Molecular Weight: 2085.18 g/mol
• Exact Mass: 2083.94
• IUPAC Name: tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: C.CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C1.C[C@H]1C[C@@H](CC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)[C@@H]2CCNC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)[C@@H]2CCNC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H]([NH3+])CN(c2ccc(C(F)(F)F)c3ncccc23)C1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H34F3N3O3.2C22H26F3N3O.C16H18F3N3.C10H17NO4.2C2HF3O2.CH4/c1-17-12-18(13-23(34)19-9-11-32(16-19)25(35)36-26(2,3)4)15-33(14-17)22-8-7-21(27(28,29)30)24-20(22)6-5-10-31-24;2*1-14-9-15(10-20(29)16-6-8-26-11-16)13-28(12-14)19-5-4-18(22(23,24)25)21-17(19)3-2-7-27-21;1-10-7-11(20)9-22(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-21-15;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13;2*3-2(4,5)1(6)7;/h5-8,10,17-19H,9,11-16H2,1-4H3;2*2-5,7,14-16,26H,6,8-13H2,1H3;2-6,10-11H,7-9,20H2,1H3;7H,4-6H2,1-3H3,(H,12,13);2*(H,6,7);1H4/t17-,18-,19+;2*14-,15-,16+;10-,11+;7-;;;/m00001.../s1
• InChIKey: CXVOFOASJUXZLU-ZURZOAOZSA-N
• XLogP: 19.11
• TPSA: 341.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2085.18
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 159051146) is tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is C.CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C1.C[C@H]1C[C@@H](CC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)[C@@H]2CCNC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)[C@@H]2CCNC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H]([NH3+])CN(c2ccc(C(F)(F)F)c3ncccc23)C1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is CXVOFOASJUXZLU-ZURZOAOZSA-N. The full InChI is InChI=1S/C27H34F3N3O3.2C22H26F3N3O.C16H18F3N3.C10H17NO4.2C2HF3O2.CH4/c1-17-12-18(13-23(34)19-9-11-32(16-19)25(35)36-26(2,3)4)15-33(14-17)22-8-7-21(27(28,29)30)24-20(22)6-5-10-31-24;2*1-14-9-15(10-20(29)16-6-8-26-11-16)13-28(12-14)19-5-4-18(22(23,24)25)21-17(19)3-2-7-27-21;1-10-7-11(20)9-22(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-21-15;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13;2*3-2(4,5)1(6)7;/h5-8,10,17-19H,9,11-16H2,1-4H3;2*2-5,7,14-16,26H,6,8-13H2,1H3;2-6,10-11H,7-9,20H2,1H3;7H,4-6H2,1-3H3,(H,12,13);2*(H,6,7);1H4/t17-,18-,19+;2*14-,15-,16+;10-,11+;7-;;;/m00001.../s1.

What are the key properties of tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 2085.18 g/mol, XLogP of 19.11, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159051146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).