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

C26H28F3N3O4 — CID 68532058

IUPAC1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCOC(CC)(CC)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H28F3N3O4/c1-4-25(5-2,34-6-3)20-10-7-8-12-22(20)35-23-21(11-9-17-30-23)32-24(33)31-18-13-15-19(16-14-18)36-26(27,28)29/h7-17H,4-6H2,1-3H3,(H2,31,32,33)
InChIKeyYMFDAJNFBPDYRY-UHFFFAOYSA-N
MW503.52 g/mol
LogP7.47
Rot. Bonds10

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

1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68532058) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68532058
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCOC(CC)(CC)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H28F3N3O4/c1-4-25(5-2,34-6-3)20-10-7-8-12-22(20)35-23-21(11-9-17-30-23)32-24(33)31-18-13-15-19(16-14-18)36-26(27,28)29/h7-17H,4-6H2,1-3H3,(H2,31,32,33)
InChIKeyYMFDAJNFBPDYRY-UHFFFAOYSA-N
XLogP7.47
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[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-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
3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid
CID 91438961
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
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-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533110
methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate
CID 68533067

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68532058) is 1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CCOC(CC)(CC)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YMFDAJNFBPDYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-4-25(5-2,34-6-3)20-10-7-8-12-22(20)35-23-21(11-9-17-30-23)32-24(33)31-18-13-15-19(16-14-18)36-26(27,28)29/h7-17H,4-6H2,1-3H3,(H2,31,32,33).
What are the key properties of 1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 503.52 g/mol, XLogP of 7.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68532058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).