2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone

C21H25F3N2O2 — CID 46413390

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)18-5-3-15(4-6-18)20(28)26-9-7-25(8-10-26)19(27)13-17-12-14-1-2-16(17)11-14/h3-6,14,16-17H,1-2,7-13H2
InChIKeyTUWBDNVHOZCBFK-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.82
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 46413390) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
PubChem CID46413390
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)18-5-3-15(4-6-18)20(28)26-9-7-25(8-10-26)19(27)13-17-12-14-1-2-16(17)11-14/h3-6,14,16-17H,1-2,7-13H2
InChIKeyTUWBDNVHOZCBFK-UHFFFAOYSA-N
XLogP3.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 98685848
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone
CID 21175906
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 47024463
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978
phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
CID 98786241
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 166612955
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 79558524
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (CID 46413390) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is O=C(CC1CC2CCC1C2)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is TUWBDNVHOZCBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c22-21(23,24)18-5-3-15(4-6-18)20(28)26-9-7-25(8-10-26)19(27)13-17-12-14-1-2-16(17)11-14/h3-6,14,16-17H,1-2,7-13H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 394.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46413390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).