(1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate

C25H29F3N4O3S — CID 140584197

IUPAC(1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate
SMILESCCc1cc(N2CCNCC2)cc2c1=Nc1c(C)cc(N3CCOCC3)cc1S=2OC(=O)C(F)(F)F
InChIInChI=1S/C25H29F3N4O3S/c1-3-17-13-19(31-6-4-29-5-7-31)15-21-23(17)30-22-16(2)12-18(32-8-10-34-11-9-32)14-20(22)36(21)35-24(33)25(26,27)28/h12-15,29H,3-11H2,1-2H3
InChIKeyWOLFGHRRMPIWBX-UHFFFAOYSA-N
MW522.59 g/mol
LogP3.67
Rot. Bonds4

About (1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate

(1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate (PubChem CID 140584197) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is (1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate
PubChem CID140584197
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC Name(1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate
SMILESCCc1cc(N2CCNCC2)cc2c1=Nc1c(C)cc(N3CCOCC3)cc1S=2OC(=O)C(F)(F)F
InChIInChI=1S/C25H29F3N4O3S/c1-3-17-13-19(31-6-4-29-5-7-31)15-21-23(17)30-22-16(2)12-18(32-8-10-34-11-9-32)14-20(22)36(21)35-24(33)25(26,27)28/h12-15,29H,3-11H2,1-2H3
InChIKeyWOLFGHRRMPIWBX-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate (CID 140584197) is (1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate is CCc1cc(N2CCNCC2)cc2c1=Nc1c(C)cc(N3CCOCC3)cc1S=2OC(=O)C(F)(F)F.
What is the InChIKey of (1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate?
The InChIKey is WOLFGHRRMPIWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c1-3-17-13-19(31-6-4-29-5-7-31)15-21-23(17)30-22-16(2)12-18(32-8-10-34-11-9-32)14-20(22)36(21)35-24(33)25(26,27)28/h12-15,29H,3-11H2,1-2H3.
What are the key properties of (1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate?
(1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate has a molecular weight of 522.59 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-9-methyl-7-morpholin-4-yl-3-piperazin-1-ylphenothiazin-5-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 140584197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).