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

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 Name2-[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 CID158645340
Molecular FormulaC69H70F12N8O13S2
Molecular Weight1511.47 g/mol
Exact Mass1510.43
IUPAC Name2-[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
XLogP11.95
TPSA220.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.47
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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'}

Analyze 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 with MolForge

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Related Compounds

{4-[2-(2-Hydroxyethoxy)phenyl]piperazin-1-Yl}[(2r,3s)-2-Propyl-1-{[4-(Trifluoromethyl)pyridin-3-Yl]carbonyl}-3-{[5-(Trifluoromethyl)thiophen-3-Yl]oxy}piperidin-3-Yl]methanone
CID 24968065
4-[2-(4-{[(2r,3s)-2-Propyl-1-{[4-(Trifluoromethyl)pyridin-3-Yl]carbonyl}-3-{[5-(Trifluoromethyl)thiophen-3-Yl]oxy}piperidin-3-Yl]carbonyl}piperazin-1-Yl)phenoxy]butanoic Acid
CID 59648133
2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid
CID 24968408
5-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]pentanoic acid
CID 88975523
2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid
CID 127049202
[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127050474
[(2R,3S)-3-[4-[2-(2-hydroxy-2-methylpropoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127050779
2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid
CID 127051055
[(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127052302
[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127052303
[(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127052304
[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127052925

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).