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

C82H110F6N12O9 — CID 159895220

IUPAC1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea)
SMILESCC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CC1.COc1ccc(C)cc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIInChI=1S/C28H40N4O3.2C27H35F3N4O3/c1-20(2)35-27-8-6-5-7-25(27)32-17-15-31(16-18-32)23-12-10-22(11-13-23)29-28(33)30-24-19-21(3)9-14-26(24)34-4;2*1-19(2)36-25-6-4-3-5-24(25)34-17-15-33(16-18-34)22-11-7-20(8-12-22)31-26(35)32-21-9-13-23(14-10-21)37-27(28,29)30/h5-9,14,19-20,22-23H,10-13,15-18H2,1-4H3,(H2,29,30,33);2*3-6,9-10,13-14,19-20,22H,7-8,11-12,15-18H2,1-2H3,(H2,31,32,35)
InChIKeyNVGGSGZTYAVOSV-UHFFFAOYSA-N
MW1521.84 g/mol
LogP16.30
Rot. Bonds21

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

1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea) (PubChem CID 159895220) has the molecular formula C82H110F6N12O9 and a molecular weight of 1521.84 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea).

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea)
PubChem CID159895220
Molecular FormulaC82H110F6N12O9
Molecular Weight1521.84 g/mol
Exact Mass1520.84
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea)
SMILESCC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CC1.COc1ccc(C)cc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIInChI=1S/C28H40N4O3.2C27H35F3N4O3/c1-20(2)35-27-8-6-5-7-25(27)32-17-15-31(16-18-32)23-12-10-22(11-13-23)29-28(33)30-24-19-21(3)9-14-26(24)34-4;2*1-19(2)36-25-6-4-3-5-24(25)34-17-15-33(16-18-34)22-11-7-20(8-12-22)31-26(35)32-21-9-13-23(14-10-21)37-27(28,29)30/h5-9,14,19-20,22-23H,10-13,15-18H2,1-4H3,(H2,29,30,33);2*3-6,9-10,13-14,19-20,22H,7-8,11-12,15-18H2,1-2H3,(H2,31,32,35)
InChIKeyNVGGSGZTYAVOSV-UHFFFAOYSA-N
XLogP16.30
TPSA198.21 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.84
LogP ≤ 516.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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

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Related Compounds

1-(3-Fluorobenzyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041091
N-[5-(trifluoromethyl)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxyphenyl]acetamide
CID 117954553
4-{4-[3-(2-Methoxy-5-methyl-phenyl)-ureido]-phenyl}-piperazine-1-carboxylic acid (4-amino-2-trifluoromethyl-phenyl)-amide
CID 11649591
N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 11685713
N-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]-N-[2-(N-methylanilino)-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 11802342
1-[4-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 16041807
N-[4-(2,3-dihydroxypropoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 17751677
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 69451107
N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 69458979
1-[4-(Fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
CID 71017729
4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 90888134
N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]-2-methylphenyl]piperazine-1-carboxamide
CID 90912131

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea)?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea) (CID 159895220) is 1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea).
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea)?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea) is CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CC1.CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CC1.COc1ccc(C)cc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea)?
The InChIKey is NVGGSGZTYAVOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3.2C27H35F3N4O3/c1-20(2)35-27-8-6-5-7-25(27)32-17-15-31(16-18-32)23-12-10-22(11-13-23)29-28(33)30-24-19-21(3)9-14-26(24)34-4;2*1-19(2)36-25-6-4-3-5-24(25)34-17-15-33(16-18-34)22-11-7-20(8-12-22)31-26(35)32-21-9-13-23(14-10-21)37-27(28,29)30/h5-9,14,19-20,22-23H,10-13,15-18H2,1-4H3,(H2,29,30,33);2*3-6,9-10,13-14,19-20,22H,7-8,11-12,15-18H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea)?
1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea) has a molecular weight of 1521.84 g/mol, XLogP of 16.30, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea) is sourced from PubChem (CID 159895220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).