2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)

C134H185F6N11O12 — CID 162056414

IUPAC2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)
SMILESCC(=O)C1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(C)(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(C)(C)C)cc3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/2C35H51N3O3.C33H42F4N2O3.C31H41F2N3O3/c2*1-26(39)36-19-17-27(18-20-36)23-32(40)38-22-21-37(24-31(38)35(5,6)7)33(28-11-9-8-10-12-28)29-13-15-30(16-14-29)41-25-34(2,3)4;1-22(40)24-12-10-23(11-13-24)18-30(41)39-17-16-38(20-29(39)32(2,3)4)31(25-8-6-5-7-9-25)26-14-15-28(27(34)19-26)42-21-33(35,36)37;1-22(37)34-16-14-23(15-17-34)20-28(38)36-19-18-35(21-27(36)31(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(13-11-25)39-30(32)33/h2*8-16,27,31,33H,17-25H2,1-7H3;5-9,14-15,19,23-24,29,31H,10-13,16-18,20-21H2,1-4H3;5-13,23,27,29-30H,14-21H2,1-4H3/t2*31-,33?;23?,24?,29-,31?;27-,29?/m1111/s1
InChIKeyYZGAESSKWPKYET-WBNJTJHHSA-N
MW2256.01 g/mol
LogP25.60
Rot. Bonds29

About 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)

2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) (PubChem CID 162056414) has the molecular formula C134H185F6N11O12 and a molecular weight of 2256.01 g/mol. Its IUPAC name is 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone).

Molecular Properties

Compound Name2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)
PubChem CID162056414
Molecular FormulaC134H185F6N11O12
Molecular Weight2256.01 g/mol
Exact Mass2254.41
IUPAC Name2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)
SMILESCC(=O)C1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(C)(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(C)(C)C)cc3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/2C35H51N3O3.C33H42F4N2O3.C31H41F2N3O3/c2*1-26(39)36-19-17-27(18-20-36)23-32(40)38-22-21-37(24-31(38)35(5,6)7)33(28-11-9-8-10-12-28)29-13-15-30(16-14-29)41-25-34(2,3)4;1-22(40)24-12-10-23(11-13-24)18-30(41)39-17-16-38(20-29(39)32(2,3)4)31(25-8-6-5-7-9-25)26-14-15-28(27(34)19-26)42-21-33(35,36)37;1-22(37)34-16-14-23(15-17-34)20-28(38)36-19-18-35(21-27(36)31(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(13-11-25)39-30(32)33/h2*8-16,27,31,33H,17-25H2,1-7H3;5-9,14-15,19,23-24,29,31H,10-13,16-18,20-21H2,1-4H3;5-13,23,27,29-30H,14-21H2,1-4H3/t2*31-,33?;23?,24?,29-,31?;27-,29?/m1111/s1
InChIKeyYZGAESSKWPKYET-WBNJTJHHSA-N
XLogP25.60
TPSA209.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002256.01
LogP ≤ 525.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)?
The IUPAC name of 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) (CID 162056414) is 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone).
What is the SMILES notation for 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)?
The canonical SMILES for 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) is CC(=O)C1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(C)(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(C)(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.
What is the InChIKey of 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)?
The InChIKey is YZGAESSKWPKYET-WBNJTJHHSA-N. The full InChI is InChI=1S/2C35H51N3O3.C33H42F4N2O3.C31H41F2N3O3/c2*1-26(39)36-19-17-27(18-20-36)23-32(40)38-22-21-37(24-31(38)35(5,6)7)33(28-11-9-8-10-12-28)29-13-15-30(16-14-29)41-25-34(2,3)4;1-22(40)24-12-10-23(11-13-24)18-30(41)39-17-16-38(20-29(39)32(2,3)4)31(25-8-6-5-7-9-25)26-14-15-28(27(34)19-26)42-21-33(35,36)37;1-22(37)34-16-14-23(15-17-34)20-28(38)36-19-18-35(21-27(36)31(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(13-11-25)39-30(32)33/h2*8-16,27,31,33H,17-25H2,1-7H3;5-9,14-15,19,23-24,29,31H,10-13,16-18,20-21H2,1-4H3;5-13,23,27,29-30H,14-21H2,1-4H3/t2*31-,33?;23?,24?,29-,31?;27-,29?/m1111/s1.
What are the key properties of 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)?
2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) has a molecular weight of 2256.01 g/mol, XLogP of 25.60, 29 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(difluoromethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) is sourced from PubChem (CID 162056414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).