[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

C26H28F3N3O2 — CID 170597715

IUPAC[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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(N1CC2CC(C1)N2CCO)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C26H28F3N3O2/c27-26(28,29)19-4-1-16(2-5-19)17-3-6-22-18-7-8-32(24(12-18)23(22)11-17)25(34)30-14-20-13-21(15-30)31(20)9-10-33/h1-6,11,18,20-21,24,33H,7-10,12-15H2/t18?,20?,21?,24-/m0/s1
InChIKeyLNFSOUFUSKJYTA-SYYKVRHOSA-N
MW471.52 g/mol
LogP4.48
Rot. Bonds3

About [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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 170597715) has the molecular formula C26H28F3N3O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID170597715
Molecular FormulaC26H28F3N3O2
Molecular Weight471.52 g/mol
Exact Mass471.21
IUPAC Name[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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(N1CC2CC(C1)N2CCO)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C26H28F3N3O2/c27-26(28,29)19-4-1-16(2-5-19)17-3-6-22-18-7-8-32(24(12-18)23(22)11-17)25(34)30-14-20-13-21(15-30)31(20)9-10-33/h1-6,11,18,20-21,24,33H,7-10,12-15H2/t18?,20?,21?,24-/m0/s1
InChIKeyLNFSOUFUSKJYTA-SYYKVRHOSA-N
XLogP4.48
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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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Frequently Asked Questions

What is the IUPAC name of [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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 [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 170597715) is [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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 [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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 [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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(N1CC2CC(C1)N2CCO)N1CCC2C[C@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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 LNFSOUFUSKJYTA-SYYKVRHOSA-N. The full InChI is InChI=1S/C26H28F3N3O2/c27-26(28,29)19-4-1-16(2-5-19)17-3-6-22-18-7-8-32(24(12-18)23(22)11-17)25(34)30-14-20-13-21(15-30)31(20)9-10-33/h1-6,11,18,20-21,24,33H,7-10,12-15H2/t18?,20?,21?,24-/m0/s1.
What are the key properties of [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[(8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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 471.52 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-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 170597715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).