[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

C26H29F3N2O2 — CID 170341190

IUPAC[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
SMILESO=C(C1CCN(CCO)CC1)N1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C26H29F3N2O2/c27-26(28,29)21-4-1-17(2-5-21)19-3-6-22-20-9-12-31(24(16-20)23(22)15-19)25(33)18-7-10-30(11-8-18)13-14-32/h1-6,15,18,20,24,32H,7-14,16H2
InChIKeyYTTLYYZNHHKANY-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.84
Rot. Bonds4

About [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

[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 (PubChem CID 170341190) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170341190
Molecular FormulaC26H29F3N2O2
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name[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
SMILESO=C(C1CCN(CCO)CC1)N1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C26H29F3N2O2/c27-26(28,29)21-4-1-17(2-5-21)19-3-6-22-20-9-12-31(24(16-20)23(22)15-19)25(33)18-7-10-30(11-8-18)13-14-32/h1-6,15,18,20,24,32H,7-14,16H2
InChIKeyYTTLYYZNHHKANY-UHFFFAOYSA-N
XLogP4.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [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 with MolForge

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Related Compounds

2-Methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone
CID 44825897
US20250387403, Example Table1.30
CID 123821136
US20250387403, Example Table1.36
CID 165413175
US20250387403, Example Table1.35
CID 170341178
US20250387403, Example Table1.12
CID 170402719
US20250387403, Example Table1.16
CID 170402950
US20250387403, Example Table1.13
CID 170403626
US20250387403, Example Table1.45
CID 170597715
US20250387403, Example Table1.39
CID 170597728
US20250387403, Example Table1.43
CID 170597741
US20250387403, Example Table1.46
CID 170597748
US20250387403, Example Table1.31
CID 170597752

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(C1CCN(CCO)CC1)N1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of [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?
The InChIKey is YTTLYYZNHHKANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c27-26(28,29)21-4-1-17(2-5-21)19-3-6-22-20-9-12-31(24(16-20)23(22)15-19)25(33)18-7-10-30(11-8-18)13-14-32/h1-6,15,18,20,24,32H,7-14,16H2.
What are the key properties of [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?
[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 has a molecular weight of 458.52 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170341190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).