2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate
C69H70F12N8O13S2 — CID 158645340
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate
SMILESC=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCOC(C)=O)CC1.CC(=O)OCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC=O)CC1
InChIInChI=1S/C35H36F6N4O6S.C34H34F6N4O7S/c1-3-7-29-33(51-24-20-30(52-22-24)35(39,40)41,11-6-13-45(29)31(47)25-21-42-12-10-26(25)34(36,37)38)32(48)44-16-14-43(15-17-44)27-8-4-5-9-28(27)50-19-18-49-23(2)46;1-22(46)49-17-18-50-27-6-3-2-5-26(27)42-12-14-43(15-13-42)31(48)32(51-23-19-29(52-21-23)34(38,39)40)9-4-11-44(28(32)8-16-45)30(47)24-20-41-10-7-25(24)33(35,36)37/h3-5,8-10,12,20-22,29H,1,6-7,11,13-19H2,2H3;2-3,5-7,10,16,19-21,28H,4,8-9,11-15,17-18H2,1H3/t29-,33+;28-,32+/m11/s1
InChIKeyIAWWQVDARZSEJE-NQJKFOLGSA-N
MW1511.47 g/mol
LogP11.95
Rot. Bonds22
About 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate
2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate (PubChem CID 158645340) has the molecular formula C69H70F12N8O13S2 and a molecular weight of 1511.47 g/mol. Its IUPAC name is 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate.
Molecular Properties
| Compound Name | 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate |
|---|---|
| PubChem CID | 158645340 |
| Molecular Formula | C69H70F12N8O13S2 |
| Molecular Weight | 1511.47 g/mol |
| Exact Mass | 1510.43 |
| IUPAC Name | 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate |
| SMILES | C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCOC(C)=O)CC1.CC(=O)OCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC=O)CC1 |
| InChI | InChI=1S/C35H36F6N4O6S.C34H34F6N4O7S/c1-3-7-29-33(51-24-20-30(52-22-24)35(39,40)41,11-6-13-45(29)31(47)25-21-42-12-10-26(25)34(36,37)38)32(48)44-16-14-43(15-17-44)27-8-4-5-9-28(27)50-19-18-49-23(2)46;1-22(46)49-17-18-50-27-6-3-2-5-26(27)42-12-14-43(15-13-42)31(48)32(51-23-19-29(52-21-23)34(38,39)40)9-4-11-44(28(32)8-16-45)30(47)24-20-41-10-7-25(24)33(35,36)37/h3-5,8-10,12,20-22,29H,1,6-7,11,13-19H2,2H3;2-3,5-7,10,16,19-21,28H,4,8-9,11-15,17-18H2,1H3/t29-,33+;28-,32+/m11/s1 |
| InChIKey | IAWWQVDARZSEJE-NQJKFOLGSA-N |
| XLogP | 11.95 |
| TPSA | 220.09 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1511.47 |
| LogP ≤ 5 | 11.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate?
The IUPAC name of 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate (CID 158645340) is 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate is C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCOC(C)=O)CC1.CC(=O)OCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC=O)CC1.
What is the InChIKey of 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate?
The InChIKey is IAWWQVDARZSEJE-NQJKFOLGSA-N. The full InChI is InChI=1S/C35H36F6N4O6S.C34H34F6N4O7S/c1-3-7-29-33(51-24-20-30(52-22-24)35(39,40)41,11-6-13-45(29)31(47)25-21-42-12-10-26(25)34(36,37)38)32(48)44-16-14-43(15-17-44)27-8-4-5-9-28(27)50-19-18-49-23(2)46;1-22(46)49-17-18-50-27-6-3-2-5-26(27)42-12-14-43(15-13-42)31(48)32(51-23-19-29(52-21-23)34(38,39)40)9-4-11-44(28(32)8-16-45)30(47)24-20-41-10-7-25(24)33(35,36)37/h3-5,8-10,12,20-22,29H,1,6-7,11,13-19H2,2H3;2-3,5-7,10,16,19-21,28H,4,8-9,11-15,17-18H2,1H3/t29-,33+;28-,32+/m11/s1.
What are the key properties of 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate?
2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate has a molecular weight of 1511.47 g/mol, XLogP of 11.95, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2R,3S)-2-(2-oxoethyl)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate;2-[2-[4-[(2R,3S)-2-prop-2-enyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]ethyl acetate is sourced from PubChem (CID 158645340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158645340 — identifiers, structure, computed properties (public domain)
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