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

C27H31F3N2O2 — CID 170403626

IUPAC[1-(2-methoxyethyl)piperidin-4-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESCOCCN1CCC(C(=O)N2CCC3C[C@H]2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)CC1
InChIInChI=1S/C27H31F3N2O2/c1-34-15-14-31-11-8-19(9-12-31)26(33)32-13-10-21-17-25(32)24-16-20(4-7-23(21)24)18-2-5-22(6-3-18)27(28,29)30/h2-7,16,19,21,25H,8-15,17H2,1H3/t21?,25-/m0/s1
InChIKeyWWNDFNWSVGNCGL-QBGQUKIHSA-N
MW472.55 g/mol
LogP5.49
Rot. Bonds5

About [1-(2-methoxyethyl)piperidin-4-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)piperidin-4-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 170403626) has the molecular formula C27H31F3N2O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [1-(2-methoxyethyl)piperidin-4-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)piperidin-4-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID170403626
Molecular FormulaC27H31F3N2O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name[1-(2-methoxyethyl)piperidin-4-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESCOCCN1CCC(C(=O)N2CCC3C[C@H]2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)CC1
InChIInChI=1S/C27H31F3N2O2/c1-34-15-14-31-11-8-19(9-12-31)26(33)32-13-10-21-17-25(32)24-16-20(4-7-23(21)24)18-2-5-22(6-3-18)27(28,29)30/h2-7,16,19,21,25H,8-15,17H2,1H3/t21?,25-/m0/s1
InChIKeyWWNDFNWSVGNCGL-QBGQUKIHSA-N
XLogP5.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(2-methoxyethyl)piperidin-4-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

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
2-Methoxy-1-(5-methyl-1-morpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone
CID 118738948
1-(5-Methyl-1-morpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone
CID 118742632
1-(6-Methyl-1-morpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)propan-1-one
CID 118742634
Cyclopropyl-(5-methyl-1-morpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone
CID 118742639
US20250387403, Example Table1.35
CID 170341178
US20250387403, Example Table1.12
CID 170402719
US20250387403, Example Table1.16
CID 170402950
US20250387403, Example Table1.39
CID 170597728

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)piperidin-4-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)piperidin-4-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 170403626) is [1-(2-methoxyethyl)piperidin-4-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)piperidin-4-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)piperidin-4-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is COCCN1CCC(C(=O)N2CCC3C[C@H]2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)CC1.
What is the InChIKey of [1-(2-methoxyethyl)piperidin-4-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 WWNDFNWSVGNCGL-QBGQUKIHSA-N. The full InChI is InChI=1S/C27H31F3N2O2/c1-34-15-14-31-11-8-19(9-12-31)26(33)32-13-10-21-17-25(32)24-16-20(4-7-23(21)24)18-2-5-22(6-3-18)27(28,29)30/h2-7,16,19,21,25H,8-15,17H2,1H3/t21?,25-/m0/s1.
What are the key properties of [1-(2-methoxyethyl)piperidin-4-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)piperidin-4-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 472.55 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)piperidin-4-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 170403626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).