1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen

C77H108F5N11O3 — CID 158965826

IUPAC1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen
SMILESCN(C)c1ccc(C(CNCCc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1.COc1ccc(C(CNC(=O)Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(C(CNCCc2ccc(F)cc2)N2CCN(C)CC2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H35F3N4.C26H35FN4O2.C22H30FN3O.4H2/c1-34(2)26-14-10-24(11-15-26)28(36-20-18-35(19-21-36)27-6-4-3-5-7-27)22-33-17-16-23-8-12-25(13-9-23)29(30,31)32;1-33-24-13-7-20(8-14-24)25(19-28-26(32)29-22-11-9-21(27)10-12-22)31-17-15-30(16-18-31)23-5-3-2-4-6-23;1-25-13-15-26(16-14-25)22(19-5-9-21(27-2)10-6-19)17-24-12-11-18-3-7-20(23)8-4-18;;;;/h3-15,28,33H,16-22H2,1-2H3;7-14,23,25H,2-6,15-19H2,1H3,(H2,28,29,32);3-10,22,24H,11-17H2,1-2H3;4*1H
InChIKeyJNENKHPJBNALID-UHFFFAOYSA-N
MW1330.77 g/mol
LogP14.05
Rot. Bonds24

About 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen

1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen (PubChem CID 158965826) has the molecular formula C77H108F5N11O3 and a molecular weight of 1330.77 g/mol. Its IUPAC name is 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen.

Molecular Properties

Compound Name1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen
PubChem CID158965826
Molecular FormulaC77H108F5N11O3
Molecular Weight1330.77 g/mol
Exact Mass1329.86
IUPAC Name1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen
SMILESCN(C)c1ccc(C(CNCCc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1.COc1ccc(C(CNC(=O)Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(C(CNCCc2ccc(F)cc2)N2CCN(C)CC2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H35F3N4.C26H35FN4O2.C22H30FN3O.4H2/c1-34(2)26-14-10-24(11-15-26)28(36-20-18-35(19-21-36)27-6-4-3-5-7-27)22-33-17-16-23-8-12-25(13-9-23)29(30,31)32;1-33-24-13-7-20(8-14-24)25(19-28-26(32)29-22-11-9-21(27)10-12-22)31-17-15-30(16-18-31)23-5-3-2-4-6-23;1-25-13-15-26(16-14-25)22(19-5-9-21(27-2)10-6-19)17-24-12-11-18-3-7-20(23)8-4-18;;;;/h3-15,28,33H,16-22H2,1-2H3;7-14,23,25H,2-6,15-19H2,1H3,(H2,28,29,32);3-10,22,24H,11-17H2,1-2H3;4*1H
InChIKeyJNENKHPJBNALID-UHFFFAOYSA-N
XLogP14.05
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.77
LogP ≤ 514.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 23509697
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 44295480
1-(4-tert-Butyl-phenyl)-3-[2-(4-cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-urea
CID 44401032
3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 44295470
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 44400973
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-(4-fluoro-phenyl)-urea
CID 44401055
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-p-tolyl-urea
CID 44401067
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-3-(4-methoxy-phenyl)-urea
CID 44401235
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-3-(2-methoxy-phenyl)-urea
CID 44401248
US11033539, Cpd. No. 6-24
CID 159168877
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
CID 16746317
1-(2-(4-Methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl)-3-phenylurea
CID 16803372

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen?
The IUPAC name of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen (CID 158965826) is 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen.
What is the SMILES notation for 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen?
The canonical SMILES for 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen is CN(C)c1ccc(C(CNCCc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1.COc1ccc(C(CNC(=O)Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(C(CNCCc2ccc(F)cc2)N2CCN(C)CC2)cc1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen?
The InChIKey is JNENKHPJBNALID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4.C26H35FN4O2.C22H30FN3O.4H2/c1-34(2)26-14-10-24(11-15-26)28(36-20-18-35(19-21-36)27-6-4-3-5-7-27)22-33-17-16-23-8-12-25(13-9-23)29(30,31)32;1-33-24-13-7-20(8-14-24)25(19-28-26(32)29-22-11-9-21(27)10-12-22)31-17-15-30(16-18-31)23-5-3-2-4-6-23;1-25-13-15-26(16-14-25)22(19-5-9-21(27-2)10-6-19)17-24-12-11-18-3-7-20(23)8-4-18;;;;/h3-15,28,33H,16-22H2,1-2H3;7-14,23,25H,2-6,15-19H2,1H3,(H2,28,29,32);3-10,22,24H,11-17H2,1-2H3;4*1H.
What are the key properties of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen?
1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen has a molecular weight of 1330.77 g/mol, XLogP of 14.05, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[1-(4-phenylpiperazin-1-yl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]aniline;N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine;molecular hydrogen is sourced from PubChem (CID 158965826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).