1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H28Cl2F3N3O — CID 23567278

IUPAC1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCN(CC)CCC(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2F3N3O/c1-3-11-31(4-2)12-10-17(16-8-9-20(24)21(25)13-16)15-29-22(32)30-19-7-5-6-18(14-19)23(26,27)28/h5-9,13-14,17H,3-4,10-12,15H2,1-2H3,(H2,29,30,32)
InChIKeyNXOTUQPCBOPWFR-UHFFFAOYSA-N
MW490.40 g/mol
LogP7.04
Rot. Bonds10

About 1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23567278) has the molecular formula C23H28Cl2F3N3O and a molecular weight of 490.40 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23567278
Molecular FormulaC23H28Cl2F3N3O
Molecular Weight490.40 g/mol
Exact Mass489.16
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCN(CC)CCC(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2F3N3O/c1-3-11-31(4-2)12-10-17(16-8-9-20(24)21(25)13-16)15-29-22(32)30-19-7-5-6-18(14-19)23(26,27)28/h5-9,13-14,17H,3-4,10-12,15H2,1-2H3,(H2,29,30,32)
InChIKeyNXOTUQPCBOPWFR-UHFFFAOYSA-N
XLogP7.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23567278) is 1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea is CCCN(CC)CCC(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NXOTUQPCBOPWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2F3N3O/c1-3-11-31(4-2)12-10-17(16-8-9-20(24)21(25)13-16)15-29-22(32)30-19-7-5-6-18(14-19)23(26,27)28/h5-9,13-14,17H,3-4,10-12,15H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 490.40 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23567278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).