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

C24H25F3N2O2 — CID 170597789

IUPAC[1-(2-hydroxyethyl)azetidin-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(C1CN(CCO)C1)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C24H25F3N2O2/c25-24(26,27)19-4-1-15(2-5-19)16-3-6-20-17-7-8-29(22(12-17)21(20)11-16)23(31)18-13-28(14-18)9-10-30/h1-6,11,17-18,22,30H,7-10,12-14H2/t17?,22-/m0/s1
InChIKeyNIAFQHUTNZCVTH-UGNFMNBCSA-N
MW430.47 g/mol
LogP4.06
Rot. Bonds4

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

[1-(2-hydroxyethyl)azetidin-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 170597789) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)azetidin-3-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[1-(2-hydroxyethyl)azetidin-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID170597789
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name[1-(2-hydroxyethyl)azetidin-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(C1CN(CCO)C1)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C24H25F3N2O2/c25-24(26,27)19-4-1-15(2-5-19)16-3-6-20-17-7-8-29(22(12-17)21(20)11-16)23(31)18-13-28(14-18)9-10-30/h1-6,11,17-18,22,30H,7-10,12-14H2/t17?,22-/m0/s1
InChIKeyNIAFQHUTNZCVTH-UGNFMNBCSA-N
XLogP4.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(2-hydroxyethyl)azetidin-3-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

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
[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
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 Table1.42
CID 170597720
US20250387403, Example Table1.49
CID 170597736
US20250387403, Example Table1.43
CID 170597741
US20250387403, Example Table1.46
CID 170597748

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)azetidin-3-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 [1-(2-hydroxyethyl)azetidin-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 170597789) is [1-(2-hydroxyethyl)azetidin-3-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 [1-(2-hydroxyethyl)azetidin-3-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 [1-(2-hydroxyethyl)azetidin-3-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(C1CN(CCO)C1)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of [1-(2-hydroxyethyl)azetidin-3-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 NIAFQHUTNZCVTH-UGNFMNBCSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c25-24(26,27)19-4-1-15(2-5-19)16-3-6-20-17-7-8-29(22(12-17)21(20)11-16)23(31)18-13-28(14-18)9-10-30/h1-6,11,17-18,22,30H,7-10,12-14H2/t17?,22-/m0/s1.
What are the key properties of [1-(2-hydroxyethyl)azetidin-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
[1-(2-hydroxyethyl)azetidin-3-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 430.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)azetidin-3-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 170597789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).