3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid

C22H16ClF3N2O4 — CID 56836646

IUPAC3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid
SMILESCc1cc(Oc2cccc(C(=O)O)c2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N2O4/c1-12-9-16(32-15-4-2-3-13(10-15)20(29)30)6-8-19(12)28-21(31)27-14-5-7-18(23)17(11-14)22(24,25)26/h2-11H,1H3,(H,29,30)(H2,27,28,31)
InChIKeyPCWJMORMCRLARY-UHFFFAOYSA-N
MW464.83 g/mol
LogP6.80
Rot. Bonds5

About 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid (PubChem CID 56836646) has the molecular formula C22H16ClF3N2O4 and a molecular weight of 464.83 g/mol. Its IUPAC name is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid
PubChem CID56836646
Molecular FormulaC22H16ClF3N2O4
Molecular Weight464.83 g/mol
Exact Mass464.08
IUPAC Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid
SMILESCc1cc(Oc2cccc(C(=O)O)c2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N2O4/c1-12-9-16(32-15-4-2-3-13(10-15)20(29)30)6-8-19(12)28-21(31)27-14-5-7-18(23)17(11-14)22(24,25)26/h2-11H,1H3,(H,29,30)(H2,27,28,31)
InChIKeyPCWJMORMCRLARY-UHFFFAOYSA-N
XLogP6.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid with MolForge

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674833
1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674717
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(3-methylphenoxy)benzamide
CID 16650954
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide
CID 10129238
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid
CID 71295721
3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid
CID 175029285
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea
CID 126674541
N'-(4-chloro-2-methylphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108515804
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid?
The IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid (CID 56836646) is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid?
The canonical SMILES for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid is Cc1cc(Oc2cccc(C(=O)O)c2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid?
The InChIKey is PCWJMORMCRLARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O4/c1-12-9-16(32-15-4-2-3-13(10-15)20(29)30)6-8-19(12)28-21(31)27-14-5-7-18(23)17(11-14)22(24,25)26/h2-11H,1H3,(H,29,30)(H2,27,28,31).
What are the key properties of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid?
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid has a molecular weight of 464.83 g/mol, XLogP of 6.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid is sourced from PubChem (CID 56836646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).