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

C29H33Cl2F3N4O2 — CID 10304077

IUPAC1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C29H33Cl2F3N4O2/c1-38(2)14-4-12-35-13-11-23(19-36-28(39)37-26-17-24(30)16-25(31)18-26)21-9-7-20(8-10-21)22-5-3-6-27(15-22)40-29(32,33)34/h3,5-10,15-18,23,35H,4,11-14,19H2,1-2H3,(H2,36,37,39)
InChIKeyGTVWLYBGITXDFU-UHFFFAOYSA-N
MW597.51 g/mol
LogP7.40
Rot. Bonds13

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

1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea (PubChem CID 10304077) 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-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea
PubChem CID10304077
Molecular FormulaC29H33Cl2F3N4O2
Molecular Weight597.51 g/mol
Exact Mass596.19
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C29H33Cl2F3N4O2/c1-38(2)14-4-12-35-13-11-23(19-36-28(39)37-26-17-24(30)16-25(31)18-26)21-9-7-20(8-10-21)22-5-3-6-27(15-22)40-29(32,33)34/h3,5-10,15-18,23,35H,4,11-14,19H2,1-2H3,(H2,36,37,39)
InChIKeyGTVWLYBGITXDFU-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea (CID 10304077) is 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea is CN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea?
The InChIKey is GTVWLYBGITXDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2F3N4O2/c1-38(2)14-4-12-35-13-11-23(19-36-28(39)37-26-17-24(30)16-25(31)18-26)21-9-7-20(8-10-21)22-5-3-6-27(15-22)40-29(32,33)34/h3,5-10,15-18,23,35H,4,11-14,19H2,1-2H3,(H2,36,37,39).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea?
1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-[3-(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-[3-(trifluoromethoxy)phenyl]phenyl]butyl]urea is sourced from PubChem (CID 10304077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).