1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H26Cl2F3N5O — CID 23567263

IUPAC1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cnc(CCNCCC(CNC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H26Cl2F3N5O/c1-34-14-20(32-15-34)8-10-30-9-7-17(16-5-6-21(25)22(26)11-16)13-31-23(35)33-19-4-2-3-18(12-19)24(27,28)29/h2-6,11-12,14-15,17,30H,7-10,13H2,1H3,(H2,31,33,35)
InChIKeyJWNOCJKRPGUGKV-UHFFFAOYSA-N
MW528.41 g/mol
LogP5.87
Rot. Bonds10

About 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23567263) has the molecular formula C24H26Cl2F3N5O and a molecular weight of 528.41 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23567263
Molecular FormulaC24H26Cl2F3N5O
Molecular Weight528.41 g/mol
Exact Mass527.15
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cnc(CCNCCC(CNC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H26Cl2F3N5O/c1-34-14-20(32-15-34)8-10-30-9-7-17(16-5-6-21(25)22(26)11-16)13-31-23(35)33-19-4-2-3-18(12-19)24(27,28)29/h2-6,11-12,14-15,17,30H,7-10,13H2,1H3,(H2,31,33,35)
InChIKeyJWNOCJKRPGUGKV-UHFFFAOYSA-N
XLogP5.87
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 55.87
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-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23567263) is 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cnc(CCNCCC(CNC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JWNOCJKRPGUGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F3N5O/c1-34-14-20(32-15-34)8-10-30-9-7-17(16-5-6-21(25)22(26)11-16)13-31-23(35)33-19-4-2-3-18(12-19)24(27,28)29/h2-6,11-12,14-15,17,30H,7-10,13H2,1H3,(H2,31,33,35).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 528.41 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23567263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).