2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone

C19H25F3N3O+ — CID 21175906

IUPAC2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C19H24F3N3O/c20-19(21,22)16-3-4-17(23-12-16)24-5-7-25(8-6-24)18(26)11-15-10-13-1-2-14(15)9-13/h3-4,12-15H,1-2,5-11H2/p+1/t13-,14-,15+/m1/s1
InChIKeyAMDORTJEUIHAAZ-KFWWJZLASA-O
MW368.42 g/mol
LogP2.99
Rot. Bonds3

About 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone (PubChem CID 21175906) has the molecular formula C19H25F3N3O+ and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone
PubChem CID21175906
Molecular FormulaC19H25F3N3O+
Molecular Weight368.42 g/mol
Exact Mass368.19
IUPAC Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C19H24F3N3O/c20-19(21,22)16-3-4-17(23-12-16)24-5-7-25(8-6-24)18(26)11-15-10-13-1-2-14(15)9-13/h3-4,12-15H,1-2,5-11H2/p+1/t13-,14-,15+/m1/s1
InChIKeyAMDORTJEUIHAAZ-KFWWJZLASA-O
XLogP2.99
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 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) is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone is O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone?
The InChIKey is AMDORTJEUIHAAZ-KFWWJZLASA-O. The full InChI is InChI=1S/C19H24F3N3O/c20-19(21,22)16-3-4-17(23-12-16)24-5-7-25(8-6-24)18(26)11-15-10-13-1-2-14(15)9-13/h3-4,12-15H,1-2,5-11H2/p+1/t13-,14-,15+/m1/s1.
What are the key properties of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone?
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone has a molecular weight of 368.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 21175906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).