2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

C21H25F4N5OS — CID 69215365

IUPAC2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCCC1CN(C2=c3ncccc3=CNc3sc(C(F)(F)F)nc32)CCN1CCCF
InChIInChI=1S/C21H25F4N5OS/c1-31-11-5-15-13-30(10-9-29(15)8-3-6-22)18-16-14(4-2-7-26-16)12-27-19-17(18)28-20(32-19)21(23,24)25/h2,4,7,12,15,27H,3,5-6,8-11,13H2,1H3
InChIKeyMEOIMCUTHLXVCR-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.26
Rot. Bonds7

About 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69215365) has the molecular formula C21H25F4N5OS and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69215365
Molecular FormulaC21H25F4N5OS
Molecular Weight471.52 g/mol
Exact Mass471.17
IUPAC Name2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCCC1CN(C2=c3ncccc3=CNc3sc(C(F)(F)F)nc32)CCN1CCCF
InChIInChI=1S/C21H25F4N5OS/c1-31-11-5-15-13-30(10-9-29(15)8-3-6-22)18-16-14(4-2-7-26-16)12-27-19-17(18)28-20(32-19)21(23,24)25/h2,4,7,12,15,27H,3,5-6,8-11,13H2,1H3
InChIKeyMEOIMCUTHLXVCR-UHFFFAOYSA-N
XLogP2.26
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene with MolForge

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Related Compounds

2-[3-(2-methoxyethyl)-4-propylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214039
2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
CID 69213733
2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214282
2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69487140
2-[4-cyclopropyl-3-(2-methoxyethyl)piperazin-1-yl]-5-propan-2-yl-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69213848
2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(3,3,3-trifluoropropyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69211659
2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propan-2-yl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69215143
2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214894
5-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69489601
5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69489975
5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69489910
2-[3-(2-phenylethyl)piperazin-1-yl]-5-propan-2-yl-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69486957

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The IUPAC name of 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69215365) is 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.
What is the SMILES notation for 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The canonical SMILES for 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is COCCC1CN(C2=c3ncccc3=CNc3sc(C(F)(F)F)nc32)CCN1CCCF.
What is the InChIKey of 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is MEOIMCUTHLXVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5OS/c1-31-11-5-15-13-30(10-9-29(15)8-3-6-22)18-16-14(4-2-7-26-16)12-27-19-17(18)28-20(32-19)21(23,24)25/h2,4,7,12,15,27H,3,5-6,8-11,13H2,1H3.
What are the key properties of 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene has a molecular weight of 471.52 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69215365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).