1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea

C27H24F4N4O — CID 11752320

IUPAC1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(-c2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1
InChIInChI=1S/C27H24F4N4O/c28-25-17-22(8-11-24(25)27(29,30)31)33-26(36)35(15-14-34-12-1-2-13-34)23-9-6-20(7-10-23)21-5-3-4-19(16-21)18-32/h3-11,16-17H,1-2,12-15H2,(H,33,36)
InChIKeyXEZTZOZLTARYHV-UHFFFAOYSA-N
MW496.51 g/mol
LogP6.52
Rot. Bonds6

About 1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea

1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 11752320) has the molecular formula C27H24F4N4O and a molecular weight of 496.51 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID11752320
Molecular FormulaC27H24F4N4O
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(-c2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1
InChIInChI=1S/C27H24F4N4O/c28-25-17-22(8-11-24(25)27(29,30)31)33-26(36)35(15-14-34-12-1-2-13-34)23-9-6-20(7-10-23)21-5-3-4-19(16-21)18-32/h3-11,16-17H,1-2,12-15H2,(H,33,36)
InChIKeyXEZTZOZLTARYHV-UHFFFAOYSA-N
XLogP6.52
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 56.52
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]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 11752320) is 1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea is N#Cc1cccc(-c2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1.
What is the InChIKey of 1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is XEZTZOZLTARYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O/c28-25-17-22(8-11-24(25)27(29,30)31)33-26(36)35(15-14-34-12-1-2-13-34)23-9-6-20(7-10-23)21-5-3-4-19(16-21)18-32/h3-11,16-17H,1-2,12-15H2,(H,33,36).
What are the key properties of 1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 496.51 g/mol, XLogP of 6.52, 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]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 11752320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).