tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline

C79H78F9N9O11 — CID 159680501

About tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline

tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline (PubChem CID 159680501) has the molecular formula C79H78F9N9O11 and a molecular weight of 1500.53 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline
• PubChem CID: 159680501
• Molecular Formula: C79H78F9N9O11
• Molecular Weight: 1500.53 g/mol
• Exact Mass: 1499.57
• IUPAC Name: tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Oc2ccc(C(F)(F)F)nc2)c1.O=C(Nc1cccc(Oc2ccc(C(F)(F)F)nc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
• InChI: InChI=1S/C28H28F3N3O4.C23H20F3N3O2.C16H21NO4.C12H9F3N2O/c1-27(2,3)38-26(36)34-16-22(18-8-5-4-6-9-18)23(17-34)25(35)33-19-10-7-11-20(14-19)37-21-12-13-24(32-15-21)28(29,30)31;24-23(25,26)21-10-9-18(12-28-21)31-17-8-4-7-16(11-17)29-22(30)20-14-27-13-19(20)15-5-2-1-3-6-15;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;13-12(14,15)11-5-4-10(7-17-11)18-9-3-1-2-8(16)6-9/h4-15,22-23H,16-17H2,1-3H3,(H,33,35);1-12,19-20,27H,13-14H2,(H,29,30);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-7H,16H2/t22-,23+;19-,20+;12-,13+;/m000./s1
• InChIKey: MVDOOJTYTSUNKT-AMNWOEESSA-N
• XLogP: 17.51
• TPSA: 258.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.53
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline?

The IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline (CID 159680501) is tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline.

What is the SMILES notation for tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline?

The canonical SMILES for tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline is CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Oc2ccc(C(F)(F)F)nc2)c1.O=C(Nc1cccc(Oc2ccc(C(F)(F)F)nc2)c1)[C@@H]1CNC[C@H]1c1ccccc1.

What is the InChIKey of tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline?

The InChIKey is MVDOOJTYTSUNKT-AMNWOEESSA-N. The full InChI is InChI=1S/C28H28F3N3O4.C23H20F3N3O2.C16H21NO4.C12H9F3N2O/c1-27(2,3)38-26(36)34-16-22(18-8-5-4-6-9-18)23(17-34)25(35)33-19-10-7-11-20(14-19)37-21-12-13-24(32-15-21)28(29,30)31;24-23(25,26)21-10-9-18(12-28-21)31-17-8-4-7-16(11-17)29-22(30)20-14-27-13-19(20)15-5-2-1-3-6-15;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;13-12(14,15)11-5-4-10(7-17-11)18-9-3-1-2-8(16)6-9/h4-15,22-23H,16-17H2,1-3H3,(H,33,35);1-12,19-20,27H,13-14H2,(H,29,30);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-7H,16H2/t22-,23+;19-,20+;12-,13+;/m000./s1.

What are the key properties of tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline?

tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline has a molecular weight of 1500.53 g/mol, XLogP of 17.51, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline is sourced from PubChem (CID 159680501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).