(1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one

C24H34F3N3O — CID 139624824

IUPAC(1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one
SMILESCC1(C)C2CC[C@@]1(C)C(=O)N(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C24H34F3N3O/c1-22(2)19-8-9-23(22,3)21(31)30(17-19)11-5-10-28-12-14-29(15-13-28)20-7-4-6-18(16-20)24(25,26)27/h4,6-7,16,19H,5,8-15,17H2,1-3H3/t19?,23-/m0/s1
InChIKeyZKJRJALUUOEGON-BVHINDKJSA-N
MW437.55 g/mol
LogP4.50
Rot. Bonds5

About (1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one

(1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one (PubChem CID 139624824) has the molecular formula C24H34F3N3O and a molecular weight of 437.55 g/mol. Its IUPAC name is (1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one
PubChem CID139624824
Molecular FormulaC24H34F3N3O
Molecular Weight437.55 g/mol
Exact Mass437.27
IUPAC Name(1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one
SMILESCC1(C)C2CC[C@@]1(C)C(=O)N(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C24H34F3N3O/c1-22(2)19-8-9-23(22,3)21(31)30(17-19)11-5-10-28-12-14-29(15-13-28)20-7-4-6-18(16-20)24(25,26)27/h4,6-7,16,19H,5,8-15,17H2,1-3H3/t19?,23-/m0/s1
InChIKeyZKJRJALUUOEGON-BVHINDKJSA-N
XLogP4.50
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diphenyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-2-one
CID 67359428
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
6-methyl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-2H-pyrazine-3,5-dione
CID 151183907
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 14086524
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
3-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 15030077
(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 1276140
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 59144857

Frequently Asked Questions

What is the IUPAC name of (1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one (CID 139624824) is (1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one is CC1(C)C2CC[C@@]1(C)C(=O)N(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2.
What is the InChIKey of (1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one?
The InChIKey is ZKJRJALUUOEGON-BVHINDKJSA-N. The full InChI is InChI=1S/C24H34F3N3O/c1-22(2)19-8-9-23(22,3)21(31)30(17-19)11-5-10-28-12-14-29(15-13-28)20-7-4-6-18(16-20)24(25,26)27/h4,6-7,16,19H,5,8-15,17H2,1-3H3/t19?,23-/m0/s1.
What are the key properties of (1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one?
(1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one has a molecular weight of 437.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 139624824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).