4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone

C₈₂H₉₅F₃N₁₆O₅ — CID 158473172

About 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone

4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone (PubChem CID 158473172) has the molecular formula C₈₂H₉₅F₃N₁₆O₅ and a molecular weight of 1441.76 g/mol. Its IUPAC name is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone
• PubChem CID: 158473172
• Molecular Formula: C₈₂H₉₅F₃N₁₆O₅
• Molecular Weight: 1441.76 g/mol
• Exact Mass: 1440.76
• IUPAC Name: 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone
• SMILES: CC(=O)[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN[C@H](C(=O)CC2N=NN=N2)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
• InChI: InChI=1S/C28H32N8O2.C27H31F3N4O.C27H32N4O2/c1-19-16-30-25(26(38)15-28-32-34-35-33-28)18-36(19)17-21-5-2-6-22(14-21)24-12-13-29-27(31-24)7-3-4-20-8-10-23(37)11-9-20;1-18-16-34(19(2)15-32-18)17-21-6-3-7-22(13-21)24-11-12-31-26(33-24)8-4-5-20-9-10-25(35)23(14-20)27(28,29)30;1-19-16-29-26(20(2)32)18-31(19)17-22-6-3-7-23(15-22)25-13-14-28-27(30-25)8-4-5-21-9-11-24(33)12-10-21/h2,5-6,8-14,19,25,28,30,37H,3-4,7,15-18H2,1H3;3,6-7,9-14,18-19,32,35H,4-5,8,15-17H2,1-2H3;3,6-7,9-15,19,26,29,33H,4-5,8,16-18H2,1-2H3/t19-,25-;18-,19-;19-,26+/m000/s1
• InChIKey: HGPFUZQTLXSBJJ-WSQZCLBNSA-N
• XLogP: 13.31
• TPSA: 267.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1441.76
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?

The IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone (CID 158473172) is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone.

What is the SMILES notation for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?

The canonical SMILES for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone is CC(=O)[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN[C@H](C(=O)CC2N=NN=N2)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.

What is the InChIKey of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?

The InChIKey is HGPFUZQTLXSBJJ-WSQZCLBNSA-N. The full InChI is InChI=1S/C28H32N8O2.C27H31F3N4O.C27H32N4O2/c1-19-16-30-25(26(38)15-28-32-34-35-33-28)18-36(19)17-21-5-2-6-22(14-21)24-12-13-29-27(31-24)7-3-4-20-8-10-23(37)11-9-20;1-18-16-34(19(2)15-32-18)17-21-6-3-7-22(13-21)24-11-12-31-26(33-24)8-4-5-20-9-10-25(35)23(14-20)27(28,29)30;1-19-16-29-26(20(2)32)18-31(19)17-22-6-3-7-23(15-22)25-13-14-28-27(30-25)8-4-5-21-9-11-24(33)12-10-21/h2,5-6,8-14,19,25,28,30,37H,3-4,7,15-18H2,1H3;3,6-7,9-14,18-19,32,35H,4-5,8,15-17H2,1-2H3;3,6-7,9-15,19,26,29,33H,4-5,8,16-18H2,1-2H3/t19-,25-;18-,19-;19-,26+/m000/s1.

What are the key properties of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?

4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone has a molecular weight of 1441.76 g/mol, XLogP of 13.31, 25 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]ethanone;1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone is sourced from PubChem (CID 158473172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158473172 — identifiers, structure, computed properties (public domain)

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