(1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one

C20H26F2N2O — CID 138543786

IUPAC(1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCC1(C)C[C@H]2CN(c3ccc(N4CCC(F)(F)CC4)cc3)[C@@H]1CC2=O
InChIInChI=1S/C20H26F2N2O/c1-19(2)12-14-13-24(18(19)11-17(14)25)16-5-3-15(4-6-16)23-9-7-20(21,22)8-10-23/h3-6,14,18H,7-13H2,1-2H3/t14-,18+/m0/s1
InChIKeyVYUKBRICDGLCMY-KBXCAEBGSA-N
MW348.44 g/mol
LogP4.12
Rot. Bonds2

About (1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one

(1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 138543786) has the molecular formula C20H26F2N2O and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name(1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID138543786
Molecular FormulaC20H26F2N2O
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCC1(C)C[C@H]2CN(c3ccc(N4CCC(F)(F)CC4)cc3)[C@@H]1CC2=O
InChIInChI=1S/C20H26F2N2O/c1-19(2)12-14-13-24(18(19)11-17(14)25)16-5-3-15(4-6-16)23-9-7-20(21,22)8-10-23/h3-6,14,18H,7-13H2,1-2H3/t14-,18+/m0/s1
InChIKeyVYUKBRICDGLCMY-KBXCAEBGSA-N
XLogP4.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of (1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one (CID 138543786) is (1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for (1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for (1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one is CC1(C)C[C@H]2CN(c3ccc(N4CCC(F)(F)CC4)cc3)[C@@H]1CC2=O.
What is the InChIKey of (1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is VYUKBRICDGLCMY-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H26F2N2O/c1-19(2)12-14-13-24(18(19)11-17(14)25)16-5-3-15(4-6-16)23-9-7-20(21,22)8-10-23/h3-6,14,18H,7-13H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of (1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one?
(1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 348.44 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 138543786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).