1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea

C25H22F4N4O — CID 10140070

IUPAC1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCN(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H22F4N4O/c1-32(2)12-13-33(24(34)31-20-8-11-22(23(26)15-20)25(27,28)29)21-9-6-18(7-10-21)19-5-3-4-17(14-19)16-30/h3-11,14-15H,12-13H2,1-2H3,(H,31,34)
InChIKeyVKXZYKTWMWDCGS-UHFFFAOYSA-N
MW470.47 g/mol
LogP5.98
Rot. Bonds6

About 1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea

1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 10140070) has the molecular formula C25H22F4N4O and a molecular weight of 470.47 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea
PubChem CID10140070
Molecular FormulaC25H22F4N4O
Molecular Weight470.47 g/mol
Exact Mass470.17
IUPAC Name1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCN(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H22F4N4O/c1-32(2)12-13-33(24(34)31-20-8-11-22(23(26)15-20)25(27,28)29)21-9-6-18(7-10-21)19-5-3-4-17(14-19)16-30/h3-11,14-15H,12-13H2,1-2H3,(H,31,34)
InChIKeyVKXZYKTWMWDCGS-UHFFFAOYSA-N
XLogP5.98
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea (CID 10140070) is 1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea is CN(C)CCN(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is VKXZYKTWMWDCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O/c1-32(2)12-13-33(24(34)31-20-8-11-22(23(26)15-20)25(27,28)29)21-9-6-18(7-10-21)19-5-3-4-17(14-19)16-30/h3-11,14-15H,12-13H2,1-2H3,(H,31,34).
What are the key properties of 1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea?
1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 470.47 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10140070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).