[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone

C22H27FN2O2 — CID 70756616

IUPAC[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
SMILESCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2ccccc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H27FN2O2/c1-24(2)12-16-11-17(15-26)14-25(13-16)22(27)21-6-4-3-5-20(21)18-7-9-19(23)10-8-18/h3-10,16-17,26H,11-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyPLWAFWAQXAAMNP-IAGOWNOFSA-N
MW370.47 g/mol
LogP3.12
Rot. Bonds5

About [(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone

[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone (PubChem CID 70756616) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is [(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
PubChem CID70756616
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
SMILESCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2ccccc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H27FN2O2/c1-24(2)12-16-11-17(15-26)14-25(13-16)22(27)21-6-4-3-5-20(21)18-7-9-19(23)10-8-18/h3-10,16-17,26H,11-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyPLWAFWAQXAAMNP-IAGOWNOFSA-N
XLogP3.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone?
The IUPAC name of [(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone (CID 70756616) is [(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone.
What is the SMILES notation for [(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone?
The canonical SMILES for [(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone is CN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2ccccc2-c2ccc(F)cc2)C1.
What is the InChIKey of [(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone?
The InChIKey is PLWAFWAQXAAMNP-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-24(2)12-16-11-17(15-26)14-25(13-16)22(27)21-6-4-3-5-20(21)18-7-9-19(23)10-8-18/h3-10,16-17,26H,11-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone?
[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone has a molecular weight of 370.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone is sourced from PubChem (CID 70756616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).