[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

C28H32F3N3O2 — CID 170597741

IUPAC[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(N1CCC2(CC1)CN(CCO)C2)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C28H32F3N3O2/c29-28(30,31)22-4-1-19(2-5-22)20-3-6-23-21-7-10-34(25(16-21)24(23)15-20)26(36)33-11-8-27(9-12-33)17-32(18-27)13-14-35/h1-6,15,21,25,35H,7-14,16-18H2/t21?,25-/m0/s1
InChIKeyQMBDDUHMCWEOPW-QBGQUKIHSA-N
MW499.58 g/mol
LogP5.12
Rot. Bonds3

About [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 170597741) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-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[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID170597741
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(N1CCC2(CC1)CN(CCO)C2)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C28H32F3N3O2/c29-28(30,31)22-4-1-19(2-5-22)20-3-6-23-21-7-10-34(25(16-21)24(23)15-20)26(36)33-11-8-27(9-12-33)17-32(18-27)13-14-35/h1-6,15,21,25,35H,7-14,16-18H2/t21?,25-/m0/s1
InChIKeyQMBDDUHMCWEOPW-QBGQUKIHSA-N
XLogP5.12
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-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

[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 Table1.31
CID 170597752
US20250387403, Example Table1.18
CID 170597762
US20250387403, Example Table1.17
CID 170597789
US20250387403, Example Table1.3
CID 178289502
US20250387403, Example Table1.7
CID 178289505
US20250387403, Example Table1.14
CID 178289510
US20250387403, Example Table1.44
CID 178289522

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-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 [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 170597741) is [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-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 [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-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 [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-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(N1CCC2(CC1)CN(CCO)C2)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-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 QMBDDUHMCWEOPW-QBGQUKIHSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c29-28(30,31)22-4-1-19(2-5-22)20-3-6-23-21-7-10-34(25(16-21)24(23)15-20)26(36)33-11-8-27(9-12-33)17-32(18-27)13-14-35/h1-6,15,21,25,35H,7-14,16-18H2/t21?,25-/m0/s1.
What are the key properties of [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-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 499.58 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-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 170597741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).