2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C19H25F3N4O — CID 73338463

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1NNC2CCCCC21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H25F3N4O/c20-19(21,22)13-4-3-5-14(12-13)25-8-10-26(11-9-25)18(27)17-15-6-1-2-7-16(15)23-24-17/h3-5,12,15-17,23-24H,1-2,6-11H2
InChIKeyZUPODCYXEOPUGR-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.39
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 73338463) has the molecular formula C19H25F3N4O and a molecular weight of 382.43 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID73338463
Molecular FormulaC19H25F3N4O
Molecular Weight382.43 g/mol
Exact Mass382.20
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1NNC2CCCCC21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H25F3N4O/c20-19(21,22)13-4-3-5-14(12-13)25-8-10-26(11-9-25)18(27)17-15-6-1-2-7-16(15)23-24-17/h3-5,12,15-17,23-24H,1-2,6-11H2
InChIKeyZUPODCYXEOPUGR-UHFFFAOYSA-N
XLogP2.39
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
(5-phenylpyrazolidin-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 44509797
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 6981925
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 155510162
(5-cyclopropylpyrazolidin-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 74503811
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 17490131

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 73338463) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(C1NNC2CCCCC21)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is ZUPODCYXEOPUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O/c20-19(21,22)13-4-3-5-14(12-13)25-8-10-26(11-9-25)18(27)17-15-6-1-2-7-16(15)23-24-17/h3-5,12,15-17,23-24H,1-2,6-11H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 382.43 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 73338463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).