1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone

C23H18F4N2O — CID 46178501

IUPAC1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(Nc1ccc(F)cc1)c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C23H18F4N2O/c24-19-9-11-20(12-10-19)28-21(15-5-7-18(8-6-15)23(25,26)27)22(30)29-13-16-3-1-2-4-17(16)14-29/h1-12,21,28H,13-14H2
InChIKeyXPQXVSJIUBRNRX-UHFFFAOYSA-N
MW414.40 g/mol
LogP5.54
Rot. Bonds4

About 1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone

1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 46178501) has the molecular formula C23H18F4N2O and a molecular weight of 414.40 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID46178501
Molecular FormulaC23H18F4N2O
Molecular Weight414.40 g/mol
Exact Mass414.14
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(Nc1ccc(F)cc1)c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C23H18F4N2O/c24-19-9-11-20(12-10-19)28-21(15-5-7-18(8-6-15)23(25,26)27)22(30)29-13-16-3-1-2-4-17(16)14-29/h1-12,21,28H,13-14H2
InChIKeyXPQXVSJIUBRNRX-UHFFFAOYSA-N
XLogP5.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone (CID 46178501) is 1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(C(Nc1ccc(F)cc1)c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XPQXVSJIUBRNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O/c24-19-9-11-20(12-10-19)28-21(15-5-7-18(8-6-15)23(25,26)27)22(30)29-13-16-3-1-2-4-17(16)14-29/h1-12,21,28H,13-14H2.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone?
1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 414.40 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 46178501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).