bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea

C79H103F7N12O7 — CID 161454339

IUPACbis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cc(F)cc(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cc(F)cc(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccccc3OC(F)(F)F)CC2)CC1
InChIInChI=1S/C27H35F3N4O3.2C26H34F2N4O2/c1-19(2)36-25-10-6-4-8-23(25)34-17-15-33(16-18-34)21-13-11-20(12-14-21)31-26(35)32-22-7-3-5-9-24(22)37-27(28,29)30;2*1-18(2)34-25-6-4-3-5-24(25)32-13-11-31(12-14-32)23-9-7-21(8-10-23)29-26(33)30-22-16-19(27)15-20(28)17-22/h3-10,19-21H,11-18H2,1-2H3,(H2,31,32,35);2*3-6,15-18,21,23H,7-14H2,1-2H3,(H2,29,30,33)
InChIKeyWAYKCDDGTOZBIU-UHFFFAOYSA-N
MW1465.76 g/mol
LogP15.64
Rot. Bonds19

About bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea

bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 161454339) has the molecular formula C79H103F7N12O7 and a molecular weight of 1465.76 g/mol. Its IUPAC name is bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Namebis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID161454339
Molecular FormulaC79H103F7N12O7
Molecular Weight1465.76 g/mol
Exact Mass1464.80
IUPAC Namebis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cc(F)cc(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cc(F)cc(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccccc3OC(F)(F)F)CC2)CC1
InChIInChI=1S/C27H35F3N4O3.2C26H34F2N4O2/c1-19(2)36-25-10-6-4-8-23(25)34-17-15-33(16-18-34)21-13-11-20(12-14-21)31-26(35)32-22-7-3-5-9-24(22)37-27(28,29)30;2*1-18(2)34-25-6-4-3-5-24(25)32-13-11-31(12-14-32)23-9-7-21(8-10-23)29-26(33)30-22-16-19(27)15-20(28)17-22/h3-10,19-21H,11-18H2,1-2H3,(H2,31,32,35);2*3-6,15-18,21,23H,7-14H2,1-2H3,(H2,29,30,33)
InChIKeyWAYKCDDGTOZBIU-UHFFFAOYSA-N
XLogP15.64
TPSA179.75 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001465.76
LogP ≤ 515.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

1-(2,4-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041628
1-(2,5-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041629
1-(4-(4-(2-Isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-3-(2-methoxyphenyl)urea
CID 16040907
1-(3-Fluorobenzyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041091
1-(3,4-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041092
1-(2,6-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041630
1-[4-(4-Fluoro-phenoxy)-cyclohexyl]-3-(2-trifluoromethoxy-phenyl)-urea
CID 44419725
Urea, N,N''-(1,4-piperazinediyldi-3,1-propanediyl)bis(N'-(2-ethoxyphenyl)-
CID 3043235
1,3-Bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea
CID 10350053
4-(2-methoxyphenyl)-N-(2-phenoxyphenyl)piperazine-1-carboxamide
CID 52189944
6-[3-[4-(2-Ethoxy-4-fluorophenyl)piperazin-1-yl]propylamino]-5-[[4-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 44213423
4-(2-ethoxyphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 2208405

Frequently Asked Questions

What is the IUPAC name of bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 161454339) is bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea is CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cc(F)cc(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cc(F)cc(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccccc3OC(F)(F)F)CC2)CC1.
What is the InChIKey of bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is WAYKCDDGTOZBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O3.2C26H34F2N4O2/c1-19(2)36-25-10-6-4-8-23(25)34-17-15-33(16-18-34)21-13-11-20(12-14-21)31-26(35)32-22-7-3-5-9-24(22)37-27(28,29)30;2*1-18(2)34-25-6-4-3-5-24(25)32-13-11-31(12-14-32)23-9-7-21(8-10-23)29-26(33)30-22-16-19(27)15-20(28)17-22/h3-10,19-21H,11-18H2,1-2H3,(H2,31,32,35);2*3-6,15-18,21,23H,7-14H2,1-2H3,(H2,29,30,33).
What are the key properties of bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea?
bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 1465.76 g/mol, XLogP of 15.64, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3,5-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea);1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 161454339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).