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

C22H14ClF4N3O2 — CID 126674541

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C22H14ClF4N3O2/c1-12-2-4-15(9-20(12)32-16-6-3-13(11-28)19(24)10-16)30-21(31)29-14-5-7-18(23)17(8-14)22(25,26)27/h2-10H,1H3,(H2,29,30,31)
InChIKeyAHOTTZWSFKURSI-UHFFFAOYSA-N
MW463.82 g/mol
LogP7.11
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea (PubChem CID 126674541) has the molecular formula C22H14ClF4N3O2 and a molecular weight of 463.82 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea
PubChem CID126674541
Molecular FormulaC22H14ClF4N3O2
Molecular Weight463.82 g/mol
Exact Mass463.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C22H14ClF4N3O2/c1-12-2-4-15(9-20(12)32-16-6-3-13(11-28)19(24)10-16)30-21(31)29-14-5-7-18(23)17(8-14)22(25,26)27/h2-10H,1H3,(H2,29,30,31)
InChIKeyAHOTTZWSFKURSI-UHFFFAOYSA-N
XLogP7.11
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.82
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[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
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea
CID 126674515
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-3-methylpyridine-2-carboxamide
CID 68810251
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 170149340
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]phenoxy]-N-methylpyridine-2-carboxamide
CID 125337923

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea (CID 126674541) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Oc1ccc(C#N)c(F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea?
The InChIKey is AHOTTZWSFKURSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O2/c1-12-2-4-15(9-20(12)32-16-6-3-13(11-28)19(24)10-16)30-21(31)29-14-5-7-18(23)17(8-14)22(25,26)27/h2-10H,1H3,(H2,29,30,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea has a molecular weight of 463.82 g/mol, XLogP of 7.11, 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-cyano-3-fluorophenoxy)-4-methylphenyl]urea is sourced from PubChem (CID 126674541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).