2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C24H21F3N4OS — CID 666866

IUPAC2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H21F3N4OS/c25-24(26,27)17-8-9-21-19(15-17)31(18-5-1-2-6-20(18)33-21)23(32)16-29-11-13-30(14-12-29)22-7-3-4-10-28-22/h1-10,15H,11-14,16H2
InChIKeyJLGKOPXKDAPDID-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.05
Rot. Bonds3

About 2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 666866) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID666866
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC Name2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H21F3N4OS/c25-24(26,27)17-8-9-21-19(15-17)31(18-5-1-2-6-20(18)33-21)23(32)16-29-11-13-30(14-12-29)22-7-3-4-10-28-22/h1-10,15H,11-14,16H2
InChIKeyJLGKOPXKDAPDID-UHFFFAOYSA-N
XLogP5.05
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 666866) is 2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is JLGKOPXKDAPDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c25-24(26,27)17-8-9-21-19(15-17)31(18-5-1-2-6-20(18)33-21)23(32)16-29-11-13-30(14-12-29)22-7-3-4-10-28-22/h1-10,15H,11-14,16H2.
What are the key properties of 2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 470.52 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 666866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).