2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide

C16H22F3N3O — CID 98756902

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide
SMILESCN(Cc1nccn1CC(F)(F)F)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H22F3N3O/c1-21(9-14-20-4-5-22(14)10-16(17,18)19)15(23)8-13-7-11-2-3-12(13)6-11/h4-5,11-13H,2-3,6-10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyAHPZRRIMONLEEO-AVGNSLFASA-N
MW329.37 g/mol
LogP3.23
Rot. Bonds5

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide (PubChem CID 98756902) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide
PubChem CID98756902
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide
SMILESCN(Cc1nccn1CC(F)(F)F)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H22F3N3O/c1-21(9-14-20-4-5-22(14)10-16(17,18)19)15(23)8-13-7-11-2-3-12(13)6-11/h4-5,11-13H,2-3,6-10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyAHPZRRIMONLEEO-AVGNSLFASA-N
XLogP3.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide (CID 98756902) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide is CN(Cc1nccn1CC(F)(F)F)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide?
The InChIKey is AHPZRRIMONLEEO-AVGNSLFASA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-21(9-14-20-4-5-22(14)10-16(17,18)19)15(23)8-13-7-11-2-3-12(13)6-11/h4-5,11-13H,2-3,6-10H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide has a molecular weight of 329.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide is sourced from PubChem (CID 98756902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).