1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea

C21H13ClF3N3O2 — CID 70688629

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea
SMILESN#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C21H13ClF3N3O2/c22-19-9-6-15(11-18(19)21(23,24)25)28-20(29)27-14-2-1-3-17(10-14)30-16-7-4-13(12-26)5-8-16/h1-11H,(H2,27,28,29)
InChIKeyQIBWSQJZKMUZAK-UHFFFAOYSA-N
MW431.80 g/mol
LogP6.67
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea (PubChem CID 70688629) has the molecular formula C21H13ClF3N3O2 and a molecular weight of 431.80 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea
PubChem CID70688629
Molecular FormulaC21H13ClF3N3O2
Molecular Weight431.80 g/mol
Exact Mass431.06
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea
SMILESN#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C21H13ClF3N3O2/c22-19-9-6-15(11-18(19)21(23,24)25)28-20(29)27-14-2-1-3-17(10-14)30-16-7-4-13(12-26)5-8-16/h1-11H,(H2,27,28,29)
InChIKeyQIBWSQJZKMUZAK-UHFFFAOYSA-N
XLogP6.67
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.80
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea (CID 70688629) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea is N#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea?
The InChIKey is QIBWSQJZKMUZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O2/c22-19-9-6-15(11-18(19)21(23,24)25)28-20(29)27-14-2-1-3-17(10-14)30-16-7-4-13(12-26)5-8-16/h1-11H,(H2,27,28,29).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea has a molecular weight of 431.80 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea is sourced from PubChem (CID 70688629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).