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

C22H16F3N3O2 — CID 5329889

IUPAC1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)14-6-10-16(11-7-14)28-21(30)27-15-8-4-13(5-9-15)17-2-1-3-18-19(17)12-26-20(18)29/h1-11H,12H2,(H,26,29)(H2,27,28,30)
InChIKeyYVMPCLMMNBMFFZ-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.26
Rot. Bonds3

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

1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 5329889) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID5329889
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)14-6-10-16(11-7-14)28-21(30)27-15-8-4-13(5-9-15)17-2-1-3-18-19(17)12-26-20(18)29/h1-11H,12H2,(H,26,29)(H2,27,28,30)
InChIKeyYVMPCLMMNBMFFZ-UHFFFAOYSA-N
XLogP5.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 5329889) is 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is YVMPCLMMNBMFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c23-22(24,25)14-6-10-16(11-7-14)28-21(30)27-15-8-4-13(5-9-15)17-2-1-3-18-19(17)12-26-20(18)29/h1-11H,12H2,(H,26,29)(H2,27,28,30).
What are the key properties of 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 411.38 g/mol, XLogP of 5.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 5329889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).