1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

C20H18F3N3O4 — CID 108873546

IUPAC1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCCCN1C(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C20H18F3N3O4/c1-30-9-3-8-26-17(27)15-7-6-14(11-16(15)18(26)28)25-19(29)24-13-5-2-4-12(10-13)20(21,22)23/h2,4-7,10-11H,3,8-9H2,1H3,(H2,24,25,29)
InChIKeyOQRJCRILOZFARF-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.98
Rot. Bonds6

About 1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 108873546) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID108873546
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCCCN1C(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C20H18F3N3O4/c1-30-9-3-8-26-17(27)15-7-6-14(11-16(15)18(26)28)25-19(29)24-13-5-2-4-12(10-13)20(21,22)23/h2,4-7,10-11H,3,8-9H2,1H3,(H2,24,25,29)
InChIKeyOQRJCRILOZFARF-UHFFFAOYSA-N
XLogP3.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873851
1-(2-cyanophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873547
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
CID 108873596
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873877
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]pyrrolidine-1-carboxamide
CID 108873670
1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873554
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]azepane-1-carboxamide
CID 108873671
1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea
CID 108873707
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108873601
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperidine-1-carboxamide
CID 108873703
N-(3-methoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 3114001

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 108873546) is 1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is COCCCN1C(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C1=O.
What is the InChIKey of 1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OQRJCRILOZFARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-30-9-3-8-26-17(27)15-7-6-14(11-16(15)18(26)28)25-19(29)24-13-5-2-4-12(10-13)20(21,22)23/h2,4-7,10-11H,3,8-9H2,1H3,(H2,24,25,29).
What are the key properties of 1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 421.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108873546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).