[4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

C25H28F3N3O2 — CID 170402719

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(N1CCN(CCO)CC1)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C25H28F3N3O2/c26-25(27,28)20-4-1-17(2-5-20)18-3-6-21-19-7-8-31(23(16-19)22(21)15-18)24(33)30-11-9-29(10-12-30)13-14-32/h1-6,15,19,23,32H,7-14,16H2/t19?,23-/m0/s1
InChIKeyOJLBTEXNOIGSTG-BVHINDKJSA-N
MW459.51 g/mol
LogP4.34
Rot. Bonds3

About [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 170402719) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID170402719
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(N1CCN(CCO)CC1)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C25H28F3N3O2/c26-25(27,28)20-4-1-17(2-5-20)18-3-6-21-19-7-8-31(23(16-19)22(21)15-18)24(33)30-11-9-29(10-12-30)13-14-32/h1-6,15,19,23,32H,7-14,16H2/t19?,23-/m0/s1
InChIKeyOJLBTEXNOIGSTG-BVHINDKJSA-N
XLogP4.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone with MolForge

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Related Compounds

Tefludazine
CID 71240
2-{4-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-piperazin-1-yl}-ethanol
CID 13154795
2-{4-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-piperazin-1-yl}-ethanol
CID 4913274
2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
CID 6917689
2-[4-[3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
CID 11970897
2-{4-[3-(4-Fluoro-phenyl)-6-isopropyl-indan-1-yl]-piperazin-1-yl}-ethanol
CID 13154798
US20250387403, Example Table1.30
CID 123821136
US20250387403, Example Table1.36
CID 165413175
[1-(2-Hydroxyethyl)piperidin-4-yl]-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
CID 170341190
2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
CID 13154811
2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
CID 13154814
US20250387403, Example Table1.13
CID 170403626

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 170402719) is [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is O=C(N1CCN(CCO)CC1)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The InChIKey is OJLBTEXNOIGSTG-BVHINDKJSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c26-25(27,28)20-4-1-17(2-5-20)18-3-6-21-19-7-8-31(23(16-19)22(21)15-18)24(33)30-11-9-29(10-12-30)13-14-32/h1-6,15,19,23,32H,7-14,16H2/t19?,23-/m0/s1.
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone has a molecular weight of 459.51 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is sourced from PubChem (CID 170402719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).