1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea

C29H33Cl2F3N4O2 — CID 23567502

IUPAC1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H33Cl2F3N4O2/c1-38(2)15-3-13-35-14-12-23(19-36-28(39)37-26-17-24(30)16-25(31)18-26)22-6-4-20(5-7-22)21-8-10-27(11-9-21)40-29(32,33)34/h4-11,16-18,23,35H,3,12-15,19H2,1-2H3,(H2,36,37,39)
InChIKeyAIAWNGCEQMNRHO-UHFFFAOYSA-N
MW597.51 g/mol
LogP7.40
Rot. Bonds13

About 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea

1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea (PubChem CID 23567502) has the molecular formula C29H33Cl2F3N4O2 and a molecular weight of 597.51 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea
PubChem CID23567502
Molecular FormulaC29H33Cl2F3N4O2
Molecular Weight597.51 g/mol
Exact Mass596.19
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H33Cl2F3N4O2/c1-38(2)15-3-13-35-14-12-23(19-36-28(39)37-26-17-24(30)16-25(31)18-26)22-6-4-20(5-7-22)21-8-10-27(11-9-21)40-29(32,33)34/h4-11,16-18,23,35H,3,12-15,19H2,1-2H3,(H2,36,37,39)
InChIKeyAIAWNGCEQMNRHO-UHFFFAOYSA-N
XLogP7.40
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.51
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea with MolForge

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Related Compounds

1-[4-(Cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 10210351
N''-(3-chloro-4-fluorophenyl)-N-[3-(4-methyl-1-piperazinyl)-propyl]-N-[trans-5-[4-(trifluoromethoxy)phenyl]bicyclo[3.1.0]-hex-2-yl]urea
CID 10312052
3-(3-Chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea
CID 11612847
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-(3,5-dichloro-phenyl)-urea
CID 44387847
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(2-methoxy-phenyl)-ethyl]-3-(3,5-dichloro-phenyl)-urea
CID 44401155
US10647665, Example 1-8
CID 138583938
1-[5,5-Bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 162652683
US10265310, Example 5
CID 145866693
US10265310, Example 9
CID 145866697
US10265310, Example 14
CID 145866700
US10265310, Example 45
CID 145866719
1-(1-Cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea
CID 11238695

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea (CID 23567502) is 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea is CN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea?
The InChIKey is AIAWNGCEQMNRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2F3N4O2/c1-38(2)15-3-13-35-14-12-23(19-36-28(39)37-26-17-24(30)16-25(31)18-26)22-6-4-20(5-7-22)21-8-10-27(11-9-21)40-29(32,33)34/h4-11,16-18,23,35H,3,12-15,19H2,1-2H3,(H2,36,37,39).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea?
1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea has a molecular weight of 597.51 g/mol, XLogP of 7.40, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butyl]urea is sourced from PubChem (CID 23567502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).