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

C25H26F3N3O5 — CID 68533580

IUPAC1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOCCOC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H26F3N3O5/c1-24(2,34-16-15-33-3)19-7-4-5-9-21(19)35-22-20(8-6-14-29-22)31-23(32)30-17-10-12-18(13-11-17)36-25(26,27)28/h4-14H,15-16H2,1-3H3,(H2,30,31,32)
InChIKeyLJJHMFGSKNDYIY-UHFFFAOYSA-N
MW505.49 g/mol
LogP6.31
Rot. Bonds10

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

1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68533580) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68533580
Molecular FormulaC25H26F3N3O5
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC Name1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOCCOC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H26F3N3O5/c1-24(2,34-16-15-33-3)19-7-4-5-9-21(19)35-22-20(8-6-14-29-22)31-23(32)30-17-10-12-18(13-11-17)36-25(26,27)28/h4-14H,15-16H2,1-3H3,(H2,30,31,32)
InChIKeyLJJHMFGSKNDYIY-UHFFFAOYSA-N
XLogP6.31
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[2-(2-hydroxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533662
1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987
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-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
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-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(thiophen-3-ylmethoxy)phenyl]urea
CID 25214216
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68533580) is 1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is COCCOC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is LJJHMFGSKNDYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5/c1-24(2,34-16-15-33-3)19-7-4-5-9-21(19)35-22-20(8-6-14-29-22)31-23(32)30-17-10-12-18(13-11-17)36-25(26,27)28/h4-14H,15-16H2,1-3H3,(H2,30,31,32).
What are the key properties of 1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 505.49 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68533580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).