1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine

C24H29F3N4O2S2 — CID 90281765

IUPAC1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine
SMILESCc1cc(N2CCCC2)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)CC(F)(F)F)CC3)cc1S2
InChIInChI=1S/C24H29F3N4O2S2/c1-16-11-18(29-5-3-4-6-29)13-20-22(16)28-23-17(2)12-19(14-21(23)34-20)30-7-9-31(10-8-30)35(32,33)15-24(25,26)27/h11-14,28H,3-10,15H2,1-2H3
InChIKeyBZVTXPDEFRMKFB-UHFFFAOYSA-N
MW526.65 g/mol
LogP5.13
Rot. Bonds4

About 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine

1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine (PubChem CID 90281765) has the molecular formula C24H29F3N4O2S2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine.

Molecular Properties

Compound Name1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine
PubChem CID90281765
Molecular FormulaC24H29F3N4O2S2
Molecular Weight526.65 g/mol
Exact Mass526.17
IUPAC Name1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine
SMILESCc1cc(N2CCCC2)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)CC(F)(F)F)CC3)cc1S2
InChIInChI=1S/C24H29F3N4O2S2/c1-16-11-18(29-5-3-4-6-29)13-20-22(16)28-23-17(2)12-19(14-21(23)34-20)30-7-9-31(10-8-30)35(32,33)15-24(25,26)27/h11-14,28H,3-10,15H2,1-2H3
InChIKeyBZVTXPDEFRMKFB-UHFFFAOYSA-N
XLogP5.13
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine?
The IUPAC name of 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine (CID 90281765) is 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine.
What is the SMILES notation for 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine?
The canonical SMILES for 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine is Cc1cc(N2CCCC2)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)CC(F)(F)F)CC3)cc1S2.
What is the InChIKey of 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine?
The InChIKey is BZVTXPDEFRMKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2S2/c1-16-11-18(29-5-3-4-6-29)13-20-22(16)28-23-17(2)12-19(14-21(23)34-20)30-7-9-31(10-8-30)35(32,33)15-24(25,26)27/h11-14,28H,3-10,15H2,1-2H3.
What are the key properties of 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine?
1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine has a molecular weight of 526.65 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-3-pyrrolidin-1-yl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazine is sourced from PubChem (CID 90281765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).