1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C22H15F4N3O2 — CID 5329898

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H15F4N3O2/c23-18-9-6-13(22(24,25)26)10-19(18)29-21(31)28-14-7-4-12(5-8-14)15-2-1-3-16-17(15)11-27-20(16)30/h1-10H,11H2,(H,27,30)(H2,28,29,31)
InChIKeyIXBGEUWAAIXICM-UHFFFAOYSA-N
MW429.37 g/mol
LogP5.40
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 5329898) has the molecular formula C22H15F4N3O2 and a molecular weight of 429.37 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID5329898
Molecular FormulaC22H15F4N3O2
Molecular Weight429.37 g/mol
Exact Mass429.11
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H15F4N3O2/c23-18-9-6-13(22(24,25)26)10-19(18)29-21(31)28-14-7-4-12(5-8-14)15-2-1-3-16-17(15)11-27-20(16)30/h1-10H,11H2,(H,27,30)(H2,28,29,31)
InChIKeyIXBGEUWAAIXICM-UHFFFAOYSA-N
XLogP5.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 5329898) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is IXBGEUWAAIXICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O2/c23-18-9-6-13(22(24,25)26)10-19(18)29-21(31)28-14-7-4-12(5-8-14)15-2-1-3-16-17(15)11-27-20(16)30/h1-10H,11H2,(H,27,30)(H2,28,29,31).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 429.37 g/mol, XLogP of 5.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 5329898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).