10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine

C35H36F3N3OS — CID 154273971

IUPAC10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)c1ccccc1S2
InChIInChI=1S/C35H36F3N3OS/c36-35(37,38)29-16-17-33-31(26-29)41(30-14-7-8-15-32(30)43-33)19-9-18-39-20-22-40(23-21-39)24-25-42-34(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-8,10-17,26,34H,9,18-25H2
InChIKeyMZQBRPTZNAYDKW-UHFFFAOYSA-N
MW603.75 g/mol
LogP8.12
Rot. Bonds10

About 10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine

10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine (PubChem CID 154273971) has the molecular formula C35H36F3N3OS and a molecular weight of 603.75 g/mol. Its IUPAC name is 10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine.

Molecular Properties

Compound Name10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
PubChem CID154273971
Molecular FormulaC35H36F3N3OS
Molecular Weight603.75 g/mol
Exact Mass603.25
IUPAC Name10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)c1ccccc1S2
InChIInChI=1S/C35H36F3N3OS/c36-35(37,38)29-16-17-33-31(26-29)41(30-14-7-8-15-32(30)43-33)19-9-18-39-20-22-40(23-21-39)24-25-42-34(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-8,10-17,26,34H,9,18-25H2
InChIKeyMZQBRPTZNAYDKW-UHFFFAOYSA-N
XLogP8.12
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The IUPAC name of 10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine (CID 154273971) is 10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine.
What is the SMILES notation for 10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The canonical SMILES for 10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine is FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)c1ccccc1S2.
What is the InChIKey of 10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The InChIKey is MZQBRPTZNAYDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3OS/c36-35(37,38)29-16-17-33-31(26-29)41(30-14-7-8-15-32(30)43-33)19-9-18-39-20-22-40(23-21-39)24-25-42-34(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-8,10-17,26,34H,9,18-25H2.
What are the key properties of 10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine has a molecular weight of 603.75 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine is sourced from PubChem (CID 154273971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).