1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H16ClF4N3O3 — CID 45481869

IUPAC1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C22H16ClF4N3O3/c23-15-9-16(24)18(30-19(31)13-6-1-2-7-14(13)20(30)32)10-17(15)29-21(33)28-12-5-3-4-11(8-12)22(25,26)27/h3-5,8-10H,1-2,6-7H2,(H2,28,29,33)
InChIKeyDAOSRWDWMDTVAZ-UHFFFAOYSA-N
MW481.83 g/mol
LogP5.89
Rot. Bonds3

About 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 45481869) has the molecular formula C22H16ClF4N3O3 and a molecular weight of 481.83 g/mol. Its IUPAC name is 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID45481869
Molecular FormulaC22H16ClF4N3O3
Molecular Weight481.83 g/mol
Exact Mass481.08
IUPAC Name1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C22H16ClF4N3O3/c23-15-9-16(24)18(30-19(31)13-6-1-2-7-14(13)20(30)32)10-17(15)29-21(33)28-12-5-3-4-11(8-12)22(25,26)27/h3-5,8-10H,1-2,6-7H2,(H2,28,29,33)
InChIKeyDAOSRWDWMDTVAZ-UHFFFAOYSA-N
XLogP5.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.83
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 45481869) is 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DAOSRWDWMDTVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N3O3/c23-15-9-16(24)18(30-19(31)13-6-1-2-7-14(13)20(30)32)10-17(15)29-21(33)28-12-5-3-4-11(8-12)22(25,26)27/h3-5,8-10H,1-2,6-7H2,(H2,28,29,33).
What are the key properties of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 481.83 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 45481869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).