1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea

C23H22F3N3O2 — CID 11510223

IUPAC1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H22F3N3O2/c1-22(2,3)15-9-11-17(12-10-15)28-21(30)29-19-8-5-13-27-20(19)31-18-7-4-6-16(14-18)23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKeyJJWZHCRWCMWVGL-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.83
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea

1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (PubChem CID 11510223) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
PubChem CID11510223
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H22F3N3O2/c1-22(2,3)15-9-11-17(12-10-15)28-21(30)29-19-8-5-13-27-20(19)31-18-7-4-6-16(14-18)23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKeyJJWZHCRWCMWVGL-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

CID 25154867
CID 25154867
CID 11510579
CID 11510579
CID 52914987
CID 52914987
CID 145977816
CID 145977816
CID 5712983
CID 5712983
CID 2800861
CID 2800861
CID 10574097
CID 10574097
CID 11510273
CID 11510273
CID 11531074
CID 11531074
CID 11560464
CID 11560464
CID 11575089
CID 11575089
CID 11611428
CID 11611428

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (CID 11510223) is 1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The InChIKey is JJWZHCRWCMWVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-22(2,3)15-9-11-17(12-10-15)28-21(30)29-19-8-5-13-27-20(19)31-18-7-4-6-16(14-18)23(24,25)26/h4-14H,1-3H3,(H2,28,29,30).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
1-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]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-(4-tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 11510223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).