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

C22H14Cl2F3N3O2 — CID 126674717

IUPAC1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Oc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)ccc1C#N
InChIInChI=1S/C22H14Cl2F3N3O2/c1-12-8-16(5-2-13(12)11-28)32-20-10-15(4-7-19(20)24)30-21(31)29-14-3-6-18(23)17(9-14)22(25,26)27/h2-10H,1H3,(H2,29,30,31)
InChIKeyXHUMFNXXHKXODZ-UHFFFAOYSA-N
MW480.27 g/mol
LogP7.63
Rot. Bonds4

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

1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 126674717) has the molecular formula C22H14Cl2F3N3O2 and a molecular weight of 480.27 g/mol. Its IUPAC name is 1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID126674717
Molecular FormulaC22H14Cl2F3N3O2
Molecular Weight480.27 g/mol
Exact Mass479.04
IUPAC Name1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Oc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)ccc1C#N
InChIInChI=1S/C22H14Cl2F3N3O2/c1-12-8-16(5-2-13(12)11-28)32-20-10-15(4-7-19(20)24)30-21(31)29-14-3-6-18(23)17(9-14)22(25,26)27/h2-10H,1H3,(H2,29,30,31)
InChIKeyXHUMFNXXHKXODZ-UHFFFAOYSA-N
XLogP7.63
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.27
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea
CID 126674541
1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674833
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid
CID 56836646
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43364396
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea
CID 126674705
4-(2,5-dichlorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320716
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 126674717) is 1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Cc1cc(Oc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)ccc1C#N.
What is the InChIKey of 1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is XHUMFNXXHKXODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O2/c1-12-8-16(5-2-13(12)11-28)32-20-10-15(4-7-19(20)24)30-21(31)29-14-3-6-18(23)17(9-14)22(25,26)27/h2-10H,1H3,(H2,29,30,31).
What are the key properties of 1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 480.27 g/mol, XLogP of 7.63, 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-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126674717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).