2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C117H124F15N21O6S5 — CID 157100140

IUPAC2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCCC(C)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CCc1ccc(CC(=O)N2C[C@@H]3CC[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)cc1.CCc1cccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.CCc1cccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.O=C1NCCC1c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C25H29F3N4OS.C24H24F3N5O2S.C24H25F3N4OS.2C22H23F3N4OS/c1-3-4-17(2)19-7-5-18(6-8-19)13-22(33)31-9-11-32(12-10-31)23-21-14-20(15-25(26,27)28)34-24(21)30-16-29-23;25-24(26,27)13-17-12-19-21(29-14-30-23(19)35-17)32-9-7-31(8-10-32)20(33)11-15-1-3-16(4-2-15)18-5-6-28-22(18)34;1-2-15-3-5-16(6-4-15)9-21(32)30-12-18-8-7-17(30)13-31(18)22-20-10-19(11-24(25,26)27)33-23(20)29-14-28-22;2*1-2-15-4-3-5-16(10-15)11-19(30)28-6-8-29(9-7-28)20-18-12-17(13-22(23,24)25)31-21(18)27-14-26-20/h5-8,14,16-17H,3-4,9-13,15H2,1-2H3;1-4,12,14,18H,5-11,13H2,(H,28,34);3-6,10,14,17-18H,2,7-9,11-13H2,1H3;2*3-5,10,12,14H,2,6-9,11,13H2,1H3/t;;17-,18-;;/m..0../s1
InChIKeyAFQZSQBZMFRXHI-HJEGLEBBSA-N
MW2365.72 g/mol
LogP22.16
Rot. Bonds27

About 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 157100140) has the molecular formula C117H124F15N21O6S5 and a molecular weight of 2365.72 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID157100140
Molecular FormulaC117H124F15N21O6S5
Molecular Weight2365.72 g/mol
Exact Mass2363.84
IUPAC Name2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCCC(C)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CCc1ccc(CC(=O)N2C[C@@H]3CC[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)cc1.CCc1cccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.CCc1cccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.O=C1NCCC1c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C25H29F3N4OS.C24H24F3N5O2S.C24H25F3N4OS.2C22H23F3N4OS/c1-3-4-17(2)19-7-5-18(6-8-19)13-22(33)31-9-11-32(12-10-31)23-21-14-20(15-25(26,27)28)34-24(21)30-16-29-23;25-24(26,27)13-17-12-19-21(29-14-30-23(19)35-17)32-9-7-31(8-10-32)20(33)11-15-1-3-16(4-2-15)18-5-6-28-22(18)34;1-2-15-3-5-16(6-4-15)9-21(32)30-12-18-8-7-17(30)13-31(18)22-20-10-19(11-24(25,26)27)33-23(20)29-14-28-22;2*1-2-15-4-3-5-16(10-15)11-19(30)28-6-8-29(9-7-28)20-18-12-17(13-22(23,24)25)31-21(18)27-14-26-20/h5-8,14,16-17H,3-4,9-13,15H2,1-2H3;1-4,12,14,18H,5-11,13H2,(H,28,34);3-6,10,14,17-18H,2,7-9,11-13H2,1H3;2*3-5,10,12,14H,2,6-9,11,13H2,1H3/t;;17-,18-;;/m..0../s1
InChIKeyAFQZSQBZMFRXHI-HJEGLEBBSA-N
XLogP22.16
TPSA275.75 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002365.72
LogP ≤ 522.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Analyze 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 157100140) is 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CCCC(C)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CCc1ccc(CC(=O)N2C[C@@H]3CC[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)cc1.CCc1cccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.CCc1cccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.O=C1NCCC1c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is AFQZSQBZMFRXHI-HJEGLEBBSA-N. The full InChI is InChI=1S/C25H29F3N4OS.C24H24F3N5O2S.C24H25F3N4OS.2C22H23F3N4OS/c1-3-4-17(2)19-7-5-18(6-8-19)13-22(33)31-9-11-32(12-10-31)23-21-14-20(15-25(26,27)28)34-24(21)30-16-29-23;25-24(26,27)13-17-12-19-21(29-14-30-23(19)35-17)32-9-7-31(8-10-32)20(33)11-15-1-3-16(4-2-15)18-5-6-28-22(18)34;1-2-15-3-5-16(6-4-15)9-21(32)30-12-18-8-7-17(30)13-31(18)22-20-10-19(11-24(25,26)27)33-23(20)29-14-28-22;2*1-2-15-4-3-5-16(10-15)11-19(30)28-6-8-29(9-7-28)20-18-12-17(13-22(23,24)25)31-21(18)27-14-26-20/h5-8,14,16-17H,3-4,9-13,15H2,1-2H3;1-4,12,14,18H,5-11,13H2,(H,28,34);3-6,10,14,17-18H,2,7-9,11-13H2,1H3;2*3-5,10,12,14H,2,6-9,11,13H2,1H3/t;;17-,18-;;/m..0../s1.
What are the key properties of 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 2365.72 g/mol, XLogP of 22.16, 27 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 157100140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).