1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H22F3N3O4 — CID 68529987

IUPAC1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F3N3O4/c1-22(2,31-3)17-7-4-5-9-19(17)32-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)33-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKeyZQVOZUZKUOVEEP-UHFFFAOYSA-N
MW461.44 g/mol
LogP6.30
Rot. Bonds7

About 1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68529987) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68529987
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F3N3O4/c1-22(2,31-3)17-7-4-5-9-19(17)32-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)33-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKeyZQVOZUZKUOVEEP-UHFFFAOYSA-N
XLogP6.30
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533124
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate
CID 68533067
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid
CID 91438961
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea
CID 68529970
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(thiophen-3-ylmethoxy)phenyl]urea
CID 25214216

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68529987) is 1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is COC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZQVOZUZKUOVEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-22(2,31-3)17-7-4-5-9-19(17)32-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)33-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30).
What are the key properties of 1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 461.44 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68529987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).