1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea

C23H26Cl2F6N4O — CID 23567425

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea
SMILESCN(C)CCNCCC(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2F6N4O/c1-35(2)8-7-32-6-5-15(14-3-4-19(24)20(25)9-14)13-33-21(36)34-18-11-16(22(26,27)28)10-17(12-18)23(29,30)31/h3-4,9-12,15,32H,5-8,13H2,1-2H3,(H2,33,34,36)
InChIKeySVJITJOHBXOYHM-UHFFFAOYSA-N
MW559.38 g/mol
LogP6.48
Rot. Bonds10

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea (PubChem CID 23567425) has the molecular formula C23H26Cl2F6N4O and a molecular weight of 559.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea
PubChem CID23567425
Molecular FormulaC23H26Cl2F6N4O
Molecular Weight559.38 g/mol
Exact Mass558.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea
SMILESCN(C)CCNCCC(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2F6N4O/c1-35(2)8-7-32-6-5-15(14-3-4-19(24)20(25)9-14)13-33-21(36)34-18-11-16(22(26,27)28)10-17(12-18)23(29,30)31/h3-4,9-12,15,32H,5-8,13H2,1-2H3,(H2,33,34,36)
InChIKeySVJITJOHBXOYHM-UHFFFAOYSA-N
XLogP6.48
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.38
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea (CID 23567425) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea is CN(C)CCNCCC(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea?
The InChIKey is SVJITJOHBXOYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2F6N4O/c1-35(2)8-7-32-6-5-15(14-3-4-19(24)20(25)9-14)13-33-21(36)34-18-11-16(22(26,27)28)10-17(12-18)23(29,30)31/h3-4,9-12,15,32H,5-8,13H2,1-2H3,(H2,33,34,36).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea has a molecular weight of 559.38 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylamino]butyl]urea is sourced from PubChem (CID 23567425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).