2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one

C24H19F3N2OS — CID 153351269

IUPAC2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H19F3N2OS/c25-24(26,27)17-10-11-22-20(14-17)29(19-8-3-4-9-21(19)31-22)13-5-12-28-15-16-6-1-2-7-18(16)23(28)30/h1-4,6-11,14H,5,12-13,15H2
InChIKeyWRMCLFHEMCJLMO-UHFFFAOYSA-N
MW440.49 g/mol
LogP6.35
Rot. Bonds4

About 2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one

2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one (PubChem CID 153351269) has the molecular formula C24H19F3N2OS and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one
PubChem CID153351269
Molecular FormulaC24H19F3N2OS
Molecular Weight440.49 g/mol
Exact Mass440.12
IUPAC Name2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H19F3N2OS/c25-24(26,27)17-10-11-22-20(14-17)29(19-8-3-4-9-21(19)31-22)13-5-12-28-15-16-6-1-2-7-18(16)23(28)30/h1-4,6-11,14H,5,12-13,15H2
InChIKeyWRMCLFHEMCJLMO-UHFFFAOYSA-N
XLogP6.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one (CID 153351269) is 2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one?
The InChIKey is WRMCLFHEMCJLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2OS/c25-24(26,27)17-10-11-22-20(14-17)29(19-8-3-4-9-21(19)31-22)13-5-12-28-15-16-6-1-2-7-18(16)23(28)30/h1-4,6-11,14H,5,12-13,15H2.
What are the key properties of 2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one?
2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one has a molecular weight of 440.49 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one is sourced from PubChem (CID 153351269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).