2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C126H161ClF15N13O14 — CID 158184258

IUPAC2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(C)(C)[C@H]1CN(C(c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(C)=O)CC3)[C@@H](C(C)(C)C)C2)cc1
InChIInChI=1S/C32H39F6N3O4.C32H42F3N3O3.C31H42ClN3O3.C31H38F6N4O4/c1-21(42)39-15-13-22(14-16-39)19-28(43)41-18-17-40(20-27(41)30(2,3)4)29(23-5-9-25(10-6-23)44-31(33,34)35)24-7-11-26(12-8-24)45-32(36,37)38;1-23(39)36-16-14-24(15-17-36)20-29(40)38-19-18-37(21-28(38)31(2,3)4)30(25-8-6-5-7-9-25)26-10-12-27(13-11-26)41-22-32(33,34)35;1-22(36)33-16-14-23(15-17-33)20-29(37)35-19-18-34(21-28(35)31(2,3)4)30(24-6-10-26(32)11-7-24)25-8-12-27(38-5)13-9-25;1-29(2,3)25-19-40(16-17-41(25)26(42)18-20-12-14-39(15-13-20)28(38)43)27(21-4-8-23(9-5-21)44-30(32,33)34)22-6-10-24(11-7-22)45-31(35,36)37/h5-12,22,27,29H,13-20H2,1-4H3;5-13,24,28,30H,14-22H2,1-4H3;6-13,23,28,30H,14-21H2,1-5H3;4-11,20,25,27H,12-19H2,1-3H3,(H2,38,43)/t27-;2*28-,30?;25-/m1111/s1
InChIKeyFYYOCGXGDCYNDR-JMHZLPLCSA-N
MW2402.17 g/mol
LogP24.66
Rot. Bonds27

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 158184258) has the molecular formula C126H161ClF15N13O14 and a molecular weight of 2402.17 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID158184258
Molecular FormulaC126H161ClF15N13O14
Molecular Weight2402.17 g/mol
Exact Mass2400.17
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(C)(C)[C@H]1CN(C(c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(C)=O)CC3)[C@@H](C(C)(C)C)C2)cc1
InChIInChI=1S/C32H39F6N3O4.C32H42F3N3O3.C31H42ClN3O3.C31H38F6N4O4/c1-21(42)39-15-13-22(14-16-39)19-28(43)41-18-17-40(20-27(41)30(2,3)4)29(23-5-9-25(10-6-23)44-31(33,34)35)24-7-11-26(12-8-24)45-32(36,37)38;1-23(39)36-16-14-24(15-17-36)20-29(40)38-19-18-37(21-28(38)31(2,3)4)30(25-8-6-5-7-9-25)26-10-12-27(13-11-26)41-22-32(33,34)35;1-22(36)33-16-14-23(15-17-33)20-29(37)35-19-18-34(21-28(35)31(2,3)4)30(24-6-10-26(32)11-7-24)25-8-12-27(38-5)13-9-25;1-29(2,3)25-19-40(16-17-41(25)26(42)18-20-12-14-39(15-13-20)28(38)43)27(21-4-8-23(9-5-21)44-30(32,33)34)22-6-10-24(11-7-22)45-31(35,36)37/h5-12,22,27,29H,13-20H2,1-4H3;5-13,24,28,30H,14-22H2,1-4H3;6-13,23,28,30H,14-21H2,1-5H3;4-11,20,25,27H,12-19H2,1-3H3,(H2,38,43)/t27-;2*28-,30?;25-/m1111/s1
InChIKeyFYYOCGXGDCYNDR-JMHZLPLCSA-N
XLogP24.66
TPSA256.84 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002402.17
LogP ≤ 524.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 158184258) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(C)(C)[C@H]1CN(C(c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(C)=O)CC3)[C@@H](C(C)(C)C)C2)cc1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is FYYOCGXGDCYNDR-JMHZLPLCSA-N. The full InChI is InChI=1S/C32H39F6N3O4.C32H42F3N3O3.C31H42ClN3O3.C31H38F6N4O4/c1-21(42)39-15-13-22(14-16-39)19-28(43)41-18-17-40(20-27(41)30(2,3)4)29(23-5-9-25(10-6-23)44-31(33,34)35)24-7-11-26(12-8-24)45-32(36,37)38;1-23(39)36-16-14-24(15-17-36)20-29(40)38-19-18-37(21-28(38)31(2,3)4)30(25-8-6-5-7-9-25)26-10-12-27(13-11-26)41-22-32(33,34)35;1-22(36)33-16-14-23(15-17-33)20-29(37)35-19-18-34(21-28(35)31(2,3)4)30(24-6-10-26(32)11-7-24)25-8-12-27(38-5)13-9-25;1-29(2,3)25-19-40(16-17-41(25)26(42)18-20-12-14-39(15-13-20)28(38)43)27(21-4-8-23(9-5-21)44-30(32,33)34)22-6-10-24(11-7-22)45-31(35,36)37/h5-12,22,27,29H,13-20H2,1-4H3;5-13,24,28,30H,14-22H2,1-4H3;6-13,23,28,30H,14-21H2,1-5H3;4-11,20,25,27H,12-19H2,1-3H3,(H2,38,43)/t27-;2*28-,30?;25-/m1111/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 2402.17 g/mol, XLogP of 24.66, 27 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 158184258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).