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

C25H27F3N2O2 — CID 170402950

IUPAC[1-(2-methoxyethyl)azetidin-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESCOCCN1CC(C(=O)N2CCC3C[C@H]2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)C1
InChIInChI=1S/C25H27F3N2O2/c1-32-11-10-29-14-19(15-29)24(31)30-9-8-18-13-23(30)22-12-17(4-7-21(18)22)16-2-5-20(6-3-16)25(26,27)28/h2-7,12,18-19,23H,8-11,13-15H2,1H3/t18?,23-/m0/s1
InChIKeyKETFKDYGLYZLHL-IMMUGOHXSA-N
MW444.50 g/mol
LogP4.71
Rot. Bonds5

About [1-(2-methoxyethyl)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-methoxyethyl)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 170402950) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is [1-(2-methoxyethyl)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-methoxyethyl)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 CID170402950
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name[1-(2-methoxyethyl)azetidin-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESCOCCN1CC(C(=O)N2CCC3C[C@H]2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)C1
InChIInChI=1S/C25H27F3N2O2/c1-32-11-10-29-14-19(15-29)24(31)30-9-8-18-13-23(30)22-12-17(4-7-21(18)22)16-2-5-20(6-3-16)25(26,27)28/h2-7,12,18-19,23H,8-11,13-15H2,1H3/t18?,23-/m0/s1
InChIKeyKETFKDYGLYZLHL-IMMUGOHXSA-N
XLogP4.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(2-methoxyethyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 51360956
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 Table1.36
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 Table1.13
CID 170403626
US20250387403, Example Table1.42
CID 170597720
US20250387403, Example Table1.49
CID 170597736
US20250387403, Example Table1.43
CID 170597741
US20250387403, Example Table1.46
CID 170597748
US20250387403, Example Table1.40
CID 170597761
US20250387403, Example Table1.18
CID 170597762
US20250387403, Example Table1.17
CID 170597789

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)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-methoxyethyl)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 170402950) is [1-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)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 COCCN1CC(C(=O)N2CCC3C[C@H]2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)C1.
What is the InChIKey of [1-(2-methoxyethyl)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 KETFKDYGLYZLHL-IMMUGOHXSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-32-11-10-29-14-19(15-29)24(31)30-9-8-18-13-23(30)22-12-17(4-7-21(18)22)16-2-5-20(6-3-16)25(26,27)28/h2-7,12,18-19,23H,8-11,13-15H2,1H3/t18?,23-/m0/s1.
What are the key properties of [1-(2-methoxyethyl)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-methoxyethyl)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 444.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)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 170402950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).