2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C150H196Cl3F12N19O12S — CID 159785806

IUPAC2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(C(F)(F)F)nc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccsc3)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(Cl)cc2)c2ccc(C(F)(F)F)nc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.CC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(OCC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C32H42F3N3O3.C31H41F3N4O3.C30H38ClF3N4O2.C29H37ClF3N5O2.C28H38ClN3O2S/c1-23(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;1-30(2,3)26-20-37(17-18-38(26)27(39)19-22-13-15-36(16-14-22)29(35)40)28(23-7-5-4-6-8-23)24-9-11-25(12-10-24)41-21-31(32,33)34;1-20(39)36-13-11-21(12-14-36)17-27(40)38-16-15-37(19-26(38)29(2,3)4)28(22-5-8-24(31)9-6-22)23-7-10-25(35-18-23)30(32,33)34;1-28(2,3)24-18-37(14-15-38(24)25(39)16-19-10-12-36(13-11-19)27(34)40)26(20-4-7-22(30)8-5-20)21-6-9-23(35-17-21)29(31,32)33;1-20(33)30-12-9-21(10-13-30)17-26(34)32-15-14-31(18-25(32)28(2,3)4)27(23-11-16-35-19-23)22-5-7-24(29)8-6-22/h5-13,24,28,30H,14-22H2,1-4H3;4-12,22,26,28H,13-21H2,1-3H3,(H2,35,40);5-10,18,21,26,28H,11-17,19H2,1-4H3;4-9,17,19,24,26H,10-16,18H2,1-3H3,(H2,34,40);5-8,11,16,19,21,25,27H,9-10,12-15,17-18H2,1-4H3/t28-,30?;2*26-,28?;24-,26?;25-,27?/m11111/s1
InChIKeyNHXWVIDWNPZNNV-HVXBLGBNSA-N
MW2823.74 g/mol
LogP28.71
Rot. Bonds29

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 159785806) has the molecular formula C150H196Cl3F12N19O12S and a molecular weight of 2823.74 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID159785806
Molecular FormulaC150H196Cl3F12N19O12S
Molecular Weight2823.74 g/mol
Exact Mass2820.39
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(C(F)(F)F)nc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccsc3)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(Cl)cc2)c2ccc(C(F)(F)F)nc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.CC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(OCC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C32H42F3N3O3.C31H41F3N4O3.C30H38ClF3N4O2.C29H37ClF3N5O2.C28H38ClN3O2S/c1-23(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;1-30(2,3)26-20-37(17-18-38(26)27(39)19-22-13-15-36(16-14-22)29(35)40)28(23-7-5-4-6-8-23)24-9-11-25(12-10-24)41-21-31(32,33)34;1-20(39)36-13-11-21(12-14-36)17-27(40)38-16-15-37(19-26(38)29(2,3)4)28(22-5-8-24(31)9-6-22)23-7-10-25(35-18-23)30(32,33)34;1-28(2,3)24-18-37(14-15-38(24)25(39)16-19-10-12-36(13-11-19)27(34)40)26(20-4-7-22(30)8-5-20)21-6-9-23(35-17-21)29(31,32)33;1-20(33)30-12-9-21(10-13-30)17-26(34)32-15-14-31(18-25(32)28(2,3)4)27(23-11-16-35-19-23)22-5-7-24(29)8-6-22/h5-13,24,28,30H,14-22H2,1-4H3;4-12,22,26,28H,13-21H2,1-3H3,(H2,35,40);5-10,18,21,26,28H,11-17,19H2,1-4H3;4-9,17,19,24,26H,10-16,18H2,1-3H3,(H2,34,40);5-8,11,16,19,21,25,27H,9-10,12-15,17-18H2,1-4H3/t28-,30?;2*26-,28?;24-,26?;25-,27?/m11111/s1
InChIKeyNHXWVIDWNPZNNV-HVXBLGBNSA-N
XLogP28.71
TPSA315.58 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002823.74
LogP ≤ 528.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 160551488
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-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-4-[bis[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 160823515
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone);4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 161103580
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone);4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxamide
CID 161502338
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 162062569
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-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide)
CID 161368012

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 159785806) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(C(F)(F)F)nc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccsc3)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(Cl)cc2)c2ccc(C(F)(F)F)nc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.CC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(OCC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is NHXWVIDWNPZNNV-HVXBLGBNSA-N. The full InChI is InChI=1S/C32H42F3N3O3.C31H41F3N4O3.C30H38ClF3N4O2.C29H37ClF3N5O2.C28H38ClN3O2S/c1-23(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;1-30(2,3)26-20-37(17-18-38(26)27(39)19-22-13-15-36(16-14-22)29(35)40)28(23-7-5-4-6-8-23)24-9-11-25(12-10-24)41-21-31(32,33)34;1-20(39)36-13-11-21(12-14-36)17-27(40)38-16-15-37(19-26(38)29(2,3)4)28(22-5-8-24(31)9-6-22)23-7-10-25(35-18-23)30(32,33)34;1-28(2,3)24-18-37(14-15-38(24)25(39)16-19-10-12-36(13-11-19)27(34)40)26(20-4-7-22(30)8-5-20)21-6-9-23(35-17-21)29(31,32)33;1-20(33)30-12-9-21(10-13-30)17-26(34)32-15-14-31(18-25(32)28(2,3)4)27(23-11-16-35-19-23)22-5-7-24(29)8-6-22/h5-13,24,28,30H,14-22H2,1-4H3;4-12,22,26,28H,13-21H2,1-3H3,(H2,35,40);5-10,18,21,26,28H,11-17,19H2,1-4H3;4-9,17,19,24,26H,10-16,18H2,1-3H3,(H2,34,40);5-8,11,16,19,21,25,27H,9-10,12-15,17-18H2,1-4H3/t28-,30?;2*26-,28?;24-,26?;25-,27?/m11111/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 2823.74 g/mol, XLogP of 28.71, 29 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-thiophen-3-ylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]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)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 159785806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).