[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C19H23F3N2O — CID 6981925

IUPAC[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C([C@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H23F3N2O/c20-19(21,22)15-2-1-3-16(12-15)23-6-8-24(9-7-23)18(25)17-11-13-4-5-14(17)10-13/h1-3,12-14,17H,4-11H2/t13-,14-,17+/m1/s1
InChIKeyNUGNDGUTWSCSFP-CPUCHLNUSA-N
MW352.40 g/mol
LogP3.79
Rot. Bonds2

About [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 6981925) has the molecular formula C19H23F3N2O and a molecular weight of 352.40 g/mol. Its IUPAC name is [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID6981925
Molecular FormulaC19H23F3N2O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C([C@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H23F3N2O/c20-19(21,22)15-2-1-3-16(12-15)23-6-8-24(9-7-23)18(25)17-11-13-4-5-14(17)10-13/h1-3,12-14,17H,4-11H2/t13-,14-,17+/m1/s1
InChIKeyNUGNDGUTWSCSFP-CPUCHLNUSA-N
XLogP3.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 11904589
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 155510162
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
[(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
4-[4-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]benzamide
CID 98762392
2-bicyclo[2.2.1]heptanyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51261936
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 6981925) is [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C([C@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is NUGNDGUTWSCSFP-CPUCHLNUSA-N. The full InChI is InChI=1S/C19H23F3N2O/c20-19(21,22)15-2-1-3-16(12-15)23-6-8-24(9-7-23)18(25)17-11-13-4-5-14(17)10-13/h1-3,12-14,17H,4-11H2/t13-,14-,17+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 352.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6981925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).