(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride

C14H18ClF3N2O — CID 68749751

IUPAC(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](N)C(=O)N1CC(F)(F)F.Cl
InChIInChI=1S/C14H17F3N2O.ClH/c1-9-11(10-5-3-2-4-6-10)7-12(18)13(20)19(9)8-14(15,16)17;/h2-6,9,11-12H,7-8,18H2,1H3;1H/t9-,11-,12+;/m1./s1
InChIKeyIXWPEFGFFDTWQC-GWFKABJVSA-N
MW322.76 g/mol
LogP2.70
Rot. Bonds2

About (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride

(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride (PubChem CID 68749751) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride
PubChem CID68749751
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](N)C(=O)N1CC(F)(F)F.Cl
InChIInChI=1S/C14H17F3N2O.ClH/c1-9-11(10-5-3-2-4-6-10)7-12(18)13(20)19(9)8-14(15,16)17;/h2-6,9,11-12H,7-8,18H2,1H3;1H/t9-,11-,12+;/m1./s1
InChIKeyIXWPEFGFFDTWQC-GWFKABJVSA-N
XLogP2.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.70
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-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride?
The IUPAC name of (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride (CID 68749751) is (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride.
What is the SMILES notation for (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride?
The canonical SMILES for (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride is C[C@@H]1[C@H](c2ccccc2)C[C@H](N)C(=O)N1CC(F)(F)F.Cl.
What is the InChIKey of (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride?
The InChIKey is IXWPEFGFFDTWQC-GWFKABJVSA-N. The full InChI is InChI=1S/C14H17F3N2O.ClH/c1-9-11(10-5-3-2-4-6-10)7-12(18)13(20)19(9)8-14(15,16)17;/h2-6,9,11-12H,7-8,18H2,1H3;1H/t9-,11-,12+;/m1./s1.
What are the key properties of (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride?
(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride has a molecular weight of 322.76 g/mol, XLogP of 2.70, 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-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride is sourced from PubChem (CID 68749751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).