[(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile

C139H144F24N14O18 — CID 158811277

About [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile

[(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile (PubChem CID 158811277) has the molecular formula C139H144F24N14O18 and a molecular weight of 2754.71 g/mol. Its IUPAC name is [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile
• PubChem CID: 158811277
• Molecular Formula: C139H144F24N14O18
• Molecular Weight: 2754.71 g/mol
• Exact Mass: 2753.04
• IUPAC Name: [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile
• SMILES: CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(C#N)(c2ccccc2)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(c2ccccc2O)C1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CC[C@@H](c2ccccc2OCCO)C1.COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)C(CCOC)C1
• InChI: InChI=1S/C36H40F6N4O6.C35H34F6N4O3.C35H37F6N3O5.C33H33F6N3O4/c1-49-19-13-26-23-44(30-6-3-4-7-31(30)51-21-20-50-2)17-18-46(26)33(48)34(52-27-10-8-25(9-11-27)35(37,38)39)14-5-16-45(24-34)32(47)28-22-43-15-12-29(28)36(40,41)42;1-2-7-29-33(48-26-12-10-25(11-13-26)34(36,37)38,15-6-19-45(29)30(46)27-22-43-18-14-28(27)35(39,40)41)31(47)44-20-16-32(23-42,17-21-44)24-8-4-3-5-9-24;1-2-6-30-33(49-25-11-9-24(10-12-25)34(36,37)38,15-5-17-44(30)31(46)27-21-42-16-13-28(27)35(39,40)41)32(47)43-18-14-23(22-43)26-7-3-4-8-29(26)48-20-19-45;1-2-6-28-31(46-23-11-9-22(10-12-23)32(34,35)36,30(45)41-18-14-21(20-41)24-7-3-4-8-27(24)43)15-5-17-42(28)29(44)25-19-40-16-13-26(25)33(37,38)39/h3-4,6-12,15,22,26H,5,13-14,16-21,23-24H2,1-2H3;3-5,8-14,18,22,29H,2,6-7,15-17,19-21H2,1H3;3-4,7-13,16,21,23,30,45H,2,5-6,14-15,17-20,22H2,1H3;3-4,7-13,16,19,21,28,43H,2,5-6,14-15,17-18,20H2,1H3/t26?,34-;29-,33+;23-,30-,33+;21?,28-,31+/m0111/s1
• InChIKey: IUSJNBWQOXNWJI-SGWHHEATSA-N
• XLogP: 27.17
• TPSA: 355.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2754.71
LogP ≤ 5	27.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile?

The IUPAC name of [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile (CID 158811277) is [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile.

What is the SMILES notation for [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile?

The canonical SMILES for [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(C#N)(c2ccccc2)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(c2ccccc2O)C1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CC[C@@H](c2ccccc2OCCO)C1.COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)C(CCOC)C1.

What is the InChIKey of [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile?

The InChIKey is IUSJNBWQOXNWJI-SGWHHEATSA-N. The full InChI is InChI=1S/C36H40F6N4O6.C35H34F6N4O3.C35H37F6N3O5.C33H33F6N3O4/c1-49-19-13-26-23-44(30-6-3-4-7-31(30)51-21-20-50-2)17-18-46(26)33(48)34(52-27-10-8-25(9-11-27)35(37,38)39)14-5-16-45(24-34)32(47)28-22-43-15-12-29(28)36(40,41)42;1-2-7-29-33(48-26-12-10-25(11-13-26)34(36,37)38,15-6-19-45(29)30(46)27-22-43-18-14-28(27)35(39,40)41)31(47)44-20-16-32(23-42,17-21-44)24-8-4-3-5-9-24;1-2-6-30-33(49-25-11-9-24(10-12-25)34(36,37)38,15-5-17-44(30)31(46)27-21-42-16-13-28(27)35(39,40)41)32(47)43-18-14-23(22-43)26-7-3-4-8-29(26)48-20-19-45;1-2-6-28-31(46-23-11-9-22(10-12-23)32(34,35)36,30(45)41-18-14-21(20-41)24-7-3-4-8-27(24)43)15-5-17-42(28)29(44)25-19-40-16-13-26(25)33(37,38)39/h3-4,6-12,15,22,26H,5,13-14,16-21,23-24H2,1-2H3;3-5,8-14,18,22,29H,2,6-7,15-17,19-21H2,1H3;3-4,7-13,16,21,23,30,45H,2,5-6,14-15,17-20,22H2,1H3;3-4,7-13,16,19,21,28,43H,2,5-6,14-15,17-18,20H2,1H3/t26?,34-;29-,33+;23-,30-,33+;21?,28-,31+/m0111/s1.

What are the key properties of [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile?

[(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile has a molecular weight of 2754.71 g/mol, XLogP of 27.17, 36 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[(3S)-3-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[3-(2-hydroxyphenyl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(2-methoxyethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-phenyl-1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 158811277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).