(3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one

C15H18F4N2O — CID 68748739

IUPAC(3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCc1cccc([C@@H]2C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]2C)c1F
InChIInChI=1S/C15H18F4N2O/c1-8-4-3-5-10(13(8)16)11-6-12(20)14(22)21(9(11)2)7-15(17,18)19/h3-5,9,11-12H,6-7,20H2,1-2H3/t9-,11-,12+/m1/s1
InChIKeyGACUVDXSURFAHC-JLLWLGSASA-N
MW318.31 g/mol
LogP2.73
Rot. Bonds2

About (3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 68748739) has the molecular formula C15H18F4N2O and a molecular weight of 318.31 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID68748739
Molecular FormulaC15H18F4N2O
Molecular Weight318.31 g/mol
Exact Mass318.14
IUPAC Name(3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCc1cccc([C@@H]2C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]2C)c1F
InChIInChI=1S/C15H18F4N2O/c1-8-4-3-5-10(13(8)16)11-6-12(20)14(22)21(9(11)2)7-15(17,18)19/h3-5,9,11-12H,6-7,20H2,1-2H3/t9-,11-,12+/m1/s1
InChIKeyGACUVDXSURFAHC-JLLWLGSASA-N
XLogP2.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 68748739) is (3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one is Cc1cccc([C@@H]2C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]2C)c1F.
What is the InChIKey of (3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is GACUVDXSURFAHC-JLLWLGSASA-N. The full InChI is InChI=1S/C15H18F4N2O/c1-8-4-3-5-10(13(8)16)11-6-12(20)14(22)21(9(11)2)7-15(17,18)19/h3-5,9,11-12H,6-7,20H2,1-2H3/t9-,11-,12+/m1/s1.
What are the key properties of (3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 318.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 68748739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).