1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide

C24H21F2N3O3 — CID 15945495

IUPAC1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
SMILESCOCCN1C(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2C1Nc1cccc(F)c1
InChIInChI=1S/C24H21F2N3O3/c1-32-11-10-29-22(27-18-6-2-4-16(25)13-18)20-9-8-15(12-21(20)24(29)31)23(30)28-19-7-3-5-17(26)14-19/h2-9,12-14,22,27H,10-11H2,1H3,(H,28,30)
InChIKeyCLVRIDXYFRNVDU-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.43
Rot. Bonds7

About 1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide

1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide (PubChem CID 15945495) has the molecular formula C24H21F2N3O3 and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
PubChem CID15945495
Molecular FormulaC24H21F2N3O3
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
SMILESCOCCN1C(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2C1Nc1cccc(F)c1
InChIInChI=1S/C24H21F2N3O3/c1-32-11-10-29-22(27-18-6-2-4-16(25)13-18)20-9-8-15(12-21(20)24(29)31)23(30)28-19-7-3-5-17(26)14-19/h2-9,12-14,22,27H,10-11H2,1H3,(H,28,30)
InChIKeyCLVRIDXYFRNVDU-UHFFFAOYSA-N
XLogP4.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329880
1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329887
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
1-(3-ethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329891
1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329892
1-(3,4-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329895
1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329896
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329898
3-[3-fluoro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329899
3-[2-fluoro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329900
3-[3-methyl-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329901

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
The IUPAC name of 1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide (CID 15945495) is 1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide.
What is the SMILES notation for 1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
The canonical SMILES for 1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide is COCCN1C(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2C1Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
The InChIKey is CLVRIDXYFRNVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3/c1-32-11-10-29-22(27-18-6-2-4-16(25)13-18)20-9-8-15(12-21(20)24(29)31)23(30)28-19-7-3-5-17(26)14-19/h2-9,12-14,22,27H,10-11H2,1H3,(H,28,30).
What are the key properties of 1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoroanilino)-N-(3-fluorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide is sourced from PubChem (CID 15945495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).