[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C18H27F3N2O — CID 154567929

IUPAC[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC(C)=CC[C@@]1(C(=O)N2CCC(C(F)(F)F)CC2)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C18H27F3N2O/c1-12(2)5-8-17(11-14-3-4-15(17)22-14)16(24)23-9-6-13(7-10-23)18(19,20)21/h5,13-15,22H,3-4,6-11H2,1-2H3/t14-,15+,17+/m0/s1
InChIKeyVTWLUUJBOBEVFA-ZMSDIMECSA-N
MW344.42 g/mol
LogP3.65
Rot. Bonds3

About [(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 154567929) has the molecular formula C18H27F3N2O and a molecular weight of 344.42 g/mol. Its IUPAC name is [(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID154567929
Molecular FormulaC18H27F3N2O
Molecular Weight344.42 g/mol
Exact Mass344.21
IUPAC Name[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC(C)=CC[C@@]1(C(=O)N2CCC(C(F)(F)F)CC2)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C18H27F3N2O/c1-12(2)5-8-17(11-14-3-4-15(17)22-14)16(24)23-9-6-13(7-10-23)18(19,20)21/h5,13-15,22H,3-4,6-11H2,1-2H3/t14-,15+,17+/m0/s1
InChIKeyVTWLUUJBOBEVFA-ZMSDIMECSA-N
XLogP3.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 154567929) is [(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is CC(C)=CC[C@@]1(C(=O)N2CCC(C(F)(F)F)CC2)C[C@@H]2CC[C@H]1N2.
What is the InChIKey of [(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is VTWLUUJBOBEVFA-ZMSDIMECSA-N. The full InChI is InChI=1S/C18H27F3N2O/c1-12(2)5-8-17(11-14-3-4-15(17)22-14)16(24)23-9-6-13(7-10-23)18(19,20)21/h5,13-15,22H,3-4,6-11H2,1-2H3/t14-,15+,17+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
[(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 344.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 154567929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).