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

C78H103ClF4N12O6 — CID 160837591

IUPAC1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea)
SMILESCC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccccc3Cl)CC2)CC1
InChIInChI=1S/C26H35ClN4O2.2C26H34F2N4O2/c1-19(2)33-25-10-6-5-9-24(25)31-17-15-30(16-18-31)21-13-11-20(12-14-21)28-26(32)29-23-8-4-3-7-22(23)27;2*1-18(2)34-25-6-4-3-5-24(25)32-15-13-31(14-16-32)21-10-7-19(8-11-21)29-26(33)30-20-9-12-22(27)23(28)17-20/h3-10,19-21H,11-18H2,1-2H3,(H2,28,29,32);2*3-6,9,12,17-19,21H,7-8,10-11,13-16H2,1-2H3,(H2,29,30,33)
InChIKeySHPKQBZZQWGQBT-UHFFFAOYSA-N
MW1416.20 g/mol
LogP15.40
Rot. Bonds18

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

1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea) (PubChem CID 160837591) has the molecular formula C78H103ClF4N12O6 and a molecular weight of 1416.20 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea).

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea)
PubChem CID160837591
Molecular FormulaC78H103ClF4N12O6
Molecular Weight1416.20 g/mol
Exact Mass1414.77
IUPAC Name1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea)
SMILESCC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccccc3Cl)CC2)CC1
InChIInChI=1S/C26H35ClN4O2.2C26H34F2N4O2/c1-19(2)33-25-10-6-5-9-24(25)31-17-15-30(16-18-31)21-13-11-20(12-14-21)28-26(32)29-23-8-4-3-7-22(23)27;2*1-18(2)34-25-6-4-3-5-24(25)32-15-13-31(14-16-32)21-10-7-19(8-11-21)29-26(33)30-20-9-12-22(27)23(28)17-20/h3-10,19-21H,11-18H2,1-2H3,(H2,28,29,32);2*3-6,9,12,17-19,21H,7-8,10-11,13-16H2,1-2H3,(H2,29,30,33)
InChIKeySHPKQBZZQWGQBT-UHFFFAOYSA-N
XLogP15.40
TPSA170.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001416.20
LogP ≤ 515.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea)?
The IUPAC name of 1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea) (CID 160837591) is 1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea).
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea)?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea) is CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccccc3Cl)CC2)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea)?
The InChIKey is SHPKQBZZQWGQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O2.2C26H34F2N4O2/c1-19(2)33-25-10-6-5-9-24(25)31-17-15-30(16-18-31)21-13-11-20(12-14-21)28-26(32)29-23-8-4-3-7-22(23)27;2*1-18(2)34-25-6-4-3-5-24(25)32-15-13-31(14-16-32)21-10-7-19(8-11-21)29-26(33)30-20-9-12-22(27)23(28)17-20/h3-10,19-21H,11-18H2,1-2H3,(H2,28,29,32);2*3-6,9,12,17-19,21H,7-8,10-11,13-16H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea)?
1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea) has a molecular weight of 1416.20 g/mol, XLogP of 15.40, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea) is sourced from PubChem (CID 160837591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).