1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H22F3N3O2 — CID 68533846

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O2/c1-22(2,3)17-10-4-5-12-19(17)31-20-18(11-7-13-27-20)29-21(30)28-16-9-6-8-15(14-16)23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKeyOEVLFAMIEFZVJT-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.83
Rot. Bonds4

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 68533846) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID68533846
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O2/c1-22(2,3)17-10-4-5-12-19(17)31-20-18(11-7-13-27-20)29-21(30)28-16-9-6-8-15(14-16)23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKeyOEVLFAMIEFZVJT-UHFFFAOYSA-N
XLogP6.83
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(3-phenylmethoxyphenyl)urea
CID 68533651
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea
CID 68531646
1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533805
1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
CID 87791359
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 141131004
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 67026953
1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 68531198
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 68533846) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OEVLFAMIEFZVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-22(2,3)17-10-4-5-12-19(17)31-20-18(11-7-13-27-20)29-21(30)28-16-9-6-8-15(14-16)23(24,25)26/h4-14H,1-3H3,(H2,28,29,30).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 429.44 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68533846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).