10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine

C27H28F3N3S — CID 135251829

IUPAC10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCCCN1CCN(c3ccccc3)CC1)c1ccccc1S2
InChIInChI=1S/C27H28F3N3S/c28-27(29,30)21-12-13-26-24(20-21)33(23-10-4-5-11-25(23)34-26)15-7-6-14-31-16-18-32(19-17-31)22-8-2-1-3-9-22/h1-5,8-13,20H,6-7,14-19H2
InChIKeyOOCXHTNXNVUDOJ-UHFFFAOYSA-N
MW483.60 g/mol
LogP6.91
Rot. Bonds6

About 10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine

10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine (PubChem CID 135251829) has the molecular formula C27H28F3N3S and a molecular weight of 483.60 g/mol. Its IUPAC name is 10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine.

Molecular Properties

Compound Name10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
PubChem CID135251829
Molecular FormulaC27H28F3N3S
Molecular Weight483.60 g/mol
Exact Mass483.20
IUPAC Name10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCCCN1CCN(c3ccccc3)CC1)c1ccccc1S2
InChIInChI=1S/C27H28F3N3S/c28-27(29,30)21-12-13-26-24(20-21)33(23-10-4-5-11-25(23)34-26)15-7-6-14-31-16-18-32(19-17-31)22-8-2-1-3-9-22/h1-5,8-13,20H,6-7,14-19H2
InChIKeyOOCXHTNXNVUDOJ-UHFFFAOYSA-N
XLogP6.91
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trifluoperazine
CID 5566
Fluphenazine
CID 3372
Triflupromazine
CID 5568
Trifluoperazine Hydrochloride
CID 66064
Fluphenazine Hydrochloride
CID 67356
10H-Phenothiazine-10-propanamine, N,N-dimethyl-2-(trifluoromethyl)-, monohydrochloride
CID 66069
2-(trifluoromethyl)-10H-phenothiazine
CID 7082
Ethylisobutrazine Hydrochloride
CID 71822
Fluoracizine
CID 161562
Etymemazine
CID 71823
Ftormetazine
CID 969494
Hexahydro-4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1H-1,4-diazepine-1-ethanol
CID 19687

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine?
The IUPAC name of 10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine (CID 135251829) is 10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine.
What is the SMILES notation for 10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine?
The canonical SMILES for 10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine is FC(F)(F)c1ccc2c(c1)N(CCCCN1CCN(c3ccccc3)CC1)c1ccccc1S2.
What is the InChIKey of 10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine?
The InChIKey is OOCXHTNXNVUDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3S/c28-27(29,30)21-12-13-26-24(20-21)33(23-10-4-5-11-25(23)34-26)15-7-6-14-31-16-18-32(19-17-31)22-8-2-1-3-9-22/h1-5,8-13,20H,6-7,14-19H2.
What are the key properties of 10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine?
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine has a molecular weight of 483.60 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine is sourced from PubChem (CID 135251829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).