1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea

C21H18F3N3O3 — CID 68529970

IUPAC1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea
SMILESCc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2OC(F)(F)F)cc1C
InChIInChI=1S/C21H18F3N3O3/c1-13-9-10-15(12-14(13)2)26-20(28)27-16-6-5-11-25-19(16)29-17-7-3-4-8-18(17)30-21(22,23)24/h3-12H,1-2H3,(H2,26,27,28)
InChIKeySETHFPYKNUTOFY-UHFFFAOYSA-N
MW417.39 g/mol
LogP6.03
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea

1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea (PubChem CID 68529970) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea
PubChem CID68529970
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea
SMILESCc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2OC(F)(F)F)cc1C
InChIInChI=1S/C21H18F3N3O3/c1-13-9-10-15(12-14(13)2)26-20(28)27-16-6-5-11-25-19(16)29-17-7-3-4-8-18(17)30-21(22,23)24/h3-12H,1-2H3,(H2,26,27,28)
InChIKeySETHFPYKNUTOFY-UHFFFAOYSA-N
XLogP6.03
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987
1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533124
1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533580
1-[2-[2-[2-(2-hydroxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533662
1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68532058
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
3-[(3,4-dimethylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 104743195
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid
CID 91438961
2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid
CID 68533744
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea (CID 68529970) is 1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea is Cc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2OC(F)(F)F)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea?
The InChIKey is SETHFPYKNUTOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-13-9-10-15(12-14(13)2)26-20(28)27-16-6-5-11-25-19(16)29-17-7-3-4-8-18(17)30-21(22,23)24/h3-12H,1-2H3,(H2,26,27,28).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea?
1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea has a molecular weight of 417.39 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 68529970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).