2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone

C21H25F3N2O2 — CID 98685848

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)18-3-1-2-16(12-18)20(28)26-8-6-25(7-9-26)19(27)13-17-11-14-4-5-15(17)10-14/h1-3,12,14-15,17H,4-11,13H2/t14-,15-,17-/m0/s1
InChIKeyBCTVDXJDRNLMQI-ZOBUZTSGSA-N
MW394.44 g/mol
LogP3.82
Rot. Bonds3

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 98685848) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
PubChem CID98685848
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)18-3-1-2-16(12-18)20(28)26-8-6-25(7-9-26)19(27)13-17-11-14-4-5-15(17)10-14/h1-3,12,14-15,17H,4-11,13H2/t14-,15-,17-/m0/s1
InChIKeyBCTVDXJDRNLMQI-ZOBUZTSGSA-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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 46413390
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 47024463
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 79558524
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
1-[2-oxo-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 47043284
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 119720544
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26559319
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 57442744
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
CID 98786241
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (CID 98685848) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is BCTVDXJDRNLMQI-ZOBUZTSGSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c22-21(23,24)18-3-1-2-16(12-18)20(28)26-8-6-25(7-9-26)19(27)13-17-11-14-4-5-15(17)10-14/h1-3,12,14-15,17H,4-11,13H2/t14-,15-,17-/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 98685848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).