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

C21H12Cl2F3N3O2 — CID 126674833

IUPAC1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1Cl
InChIInChI=1S/C21H12Cl2F3N3O2/c22-18-7-5-14(9-17(18)21(24,25)26)29-20(30)28-13-2-1-3-15(8-13)31-16-6-4-12(11-27)19(23)10-16/h1-10H,(H2,28,29,30)
InChIKeyVVMOGZKDQOCFOS-UHFFFAOYSA-N
MW466.25 g/mol
LogP7.32
Rot. Bonds4

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

1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 126674833) has the molecular formula C21H12Cl2F3N3O2 and a molecular weight of 466.25 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID126674833
Molecular FormulaC21H12Cl2F3N3O2
Molecular Weight466.25 g/mol
Exact Mass465.03
IUPAC Name1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1Cl
InChIInChI=1S/C21H12Cl2F3N3O2/c22-18-7-5-14(9-17(18)21(24,25)26)29-20(30)28-13-2-1-3-15(8-13)31-16-6-4-12(11-27)19(23)10-16/h1-10H,(H2,28,29,30)
InChIKeyVVMOGZKDQOCFOS-UHFFFAOYSA-N
XLogP7.32
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.25
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674717
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea
CID 126674541
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid
CID 56836646
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
CID 46228792
1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 155810717
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(3-methylphenoxy)benzamide
CID 16650954
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide
CID 10129238
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
1-[3-[(2-amino-5-pyridin-3-yl-3-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 139489278

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 126674833) is 1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is N#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1Cl.
What is the InChIKey of 1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is VVMOGZKDQOCFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F3N3O2/c22-18-7-5-14(9-17(18)21(24,25)26)29-20(30)28-13-2-1-3-15(8-13)31-16-6-4-12(11-27)19(23)10-16/h1-10H,(H2,28,29,30).
What are the key properties of 1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 466.25 g/mol, XLogP of 7.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126674833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).