10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine

C26H35F3N4S — CID 153369925

IUPAC10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine
SMILESFC(F)(F)C1=CC2C(C=C1)Sc1ccccc1N2CCCN1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C26H35F3N4S/c27-26(28,29)21-8-9-25-23(20-21)33(22-6-1-2-7-24(22)34-25)13-5-12-31-15-18-32(19-16-31)17-14-30-10-3-4-11-30/h1-2,6-9,20,23,25H,3-5,10-19H2
InChIKeyOXNXCSPUEOFXAE-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.50
Rot. Bonds7

About 10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine

10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine (PubChem CID 153369925) has the molecular formula C26H35F3N4S and a molecular weight of 492.66 g/mol. Its IUPAC name is 10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine.

Molecular Properties

Compound Name10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine
PubChem CID153369925
Molecular FormulaC26H35F3N4S
Molecular Weight492.66 g/mol
Exact Mass492.25
IUPAC Name10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine
SMILESFC(F)(F)C1=CC2C(C=C1)Sc1ccccc1N2CCCN1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C26H35F3N4S/c27-26(28,29)21-8-9-25-23(20-21)33(22-6-1-2-7-24(22)34-25)13-5-12-31-15-18-32(19-16-31)17-14-30-10-3-4-11-30/h1-2,6-9,20,23,25H,3-5,10-19H2
InChIKeyOXNXCSPUEOFXAE-UHFFFAOYSA-N
XLogP4.50
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine
CID 134688224
1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 63392309
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 3043039
1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 80667654
2-[(4aS,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]acetamide
CID 94162766
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine
CID 11559847
6-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-amine
CID 139693229
3-methyl-4-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1H-quinoxaline
CID 115318527
1-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-quinoline
CID 82085595

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine?
The IUPAC name of 10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine (CID 153369925) is 10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine.
What is the SMILES notation for 10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine?
The canonical SMILES for 10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine is FC(F)(F)C1=CC2C(C=C1)Sc1ccccc1N2CCCN1CCN(CCN2CCCC2)CC1.
What is the InChIKey of 10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine?
The InChIKey is OXNXCSPUEOFXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4S/c27-26(28,29)21-8-9-25-23(20-21)33(22-6-1-2-7-24(22)34-25)13-5-12-31-15-18-32(19-16-31)17-14-30-10-3-4-11-30/h1-2,6-9,20,23,25H,3-5,10-19H2.
What are the key properties of 10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine?
10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine has a molecular weight of 492.66 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine is sourced from PubChem (CID 153369925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).