1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine

C29H38F3N3S — CID 159223149

IUPAC1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine
SMILESCN1CCCCC1CCCC1CCCCN1CCc1c(C(F)(F)F)ccc2c1Nc1ccccc1S2
InChIInChI=1S/C29H38F3N3S/c1-34-18-6-4-9-21(34)11-8-12-22-10-5-7-19-35(22)20-17-23-24(29(30,31)32)15-16-27-28(23)33-25-13-2-3-14-26(25)36-27/h2-3,13-16,21-22,33H,4-12,17-20H2,1H3
InChIKeyKRYKBSWMBTWNGA-UHFFFAOYSA-N
MW517.71 g/mol
LogP7.97
Rot. Bonds7

About 1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine

1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine (PubChem CID 159223149) has the molecular formula C29H38F3N3S and a molecular weight of 517.71 g/mol. Its IUPAC name is 1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine.

Molecular Properties

Compound Name1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine
PubChem CID159223149
Molecular FormulaC29H38F3N3S
Molecular Weight517.71 g/mol
Exact Mass517.27
IUPAC Name1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine
SMILESCN1CCCCC1CCCC1CCCCN1CCc1c(C(F)(F)F)ccc2c1Nc1ccccc1S2
InChIInChI=1S/C29H38F3N3S/c1-34-18-6-4-9-21(34)11-8-12-22-10-5-7-19-35(22)20-17-23-24(29(30,31)32)15-16-27-28(23)33-25-13-2-3-14-26(25)36-27/h2-3,13-16,21-22,33H,4-12,17-20H2,1H3
InChIKeyKRYKBSWMBTWNGA-UHFFFAOYSA-N
XLogP7.97
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine?
The IUPAC name of 1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine (CID 159223149) is 1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine.
What is the SMILES notation for 1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine?
The canonical SMILES for 1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine is CN1CCCCC1CCCC1CCCCN1CCc1c(C(F)(F)F)ccc2c1Nc1ccccc1S2.
What is the InChIKey of 1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine?
The InChIKey is KRYKBSWMBTWNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3S/c1-34-18-6-4-9-21(34)11-8-12-22-10-5-7-19-35(22)20-17-23-24(29(30,31)32)15-16-27-28(23)33-25-13-2-3-14-26(25)36-27/h2-3,13-16,21-22,33H,4-12,17-20H2,1H3.
What are the key properties of 1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine?
1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine has a molecular weight of 517.71 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine is sourced from PubChem (CID 159223149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).