(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one

C15H18F6N2O — CID 134491125

IUPAC(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one
SMILESC[C@@H]1[C@H](C2(C)CC(F)=CC(F)=C2F)C[C@H](N)C(=O)N1CC(F)(F)F
InChIInChI=1S/C15H18F6N2O/c1-7-9(14(2)5-8(16)3-10(17)12(14)18)4-11(22)13(24)23(7)6-15(19,20)21/h3,7,9,11H,4-6,22H2,1-2H3/t7-,9-,11+,14?/m1/s1
InChIKeyRLQFFYVQGBKSSV-FNXXKANKSA-N
MW356.31 g/mol
LogP3.53
Rot. Bonds2

About (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one

(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one (PubChem CID 134491125) has the molecular formula C15H18F6N2O and a molecular weight of 356.31 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one
PubChem CID134491125
Molecular FormulaC15H18F6N2O
Molecular Weight356.31 g/mol
Exact Mass356.13
IUPAC Name(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one
SMILESC[C@@H]1[C@H](C2(C)CC(F)=CC(F)=C2F)C[C@H](N)C(=O)N1CC(F)(F)F
InChIInChI=1S/C15H18F6N2O/c1-7-9(14(2)5-8(16)3-10(17)12(14)18)4-11(22)13(24)23(7)6-15(19,20)21/h3,7,9,11H,4-6,22H2,1-2H3/t7-,9-,11+,14?/m1/s1
InChIKeyRLQFFYVQGBKSSV-FNXXKANKSA-N
XLogP3.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one?
The IUPAC name of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one (CID 134491125) is (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one.
What is the SMILES notation for (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one?
The canonical SMILES for (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one is C[C@@H]1[C@H](C2(C)CC(F)=CC(F)=C2F)C[C@H](N)C(=O)N1CC(F)(F)F.
What is the InChIKey of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one?
The InChIKey is RLQFFYVQGBKSSV-FNXXKANKSA-N. The full InChI is InChI=1S/C15H18F6N2O/c1-7-9(14(2)5-8(16)3-10(17)12(14)18)4-11(22)13(24)23(7)6-15(19,20)21/h3,7,9,11H,4-6,22H2,1-2H3/t7-,9-,11+,14?/m1/s1.
What are the key properties of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one?
(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one has a molecular weight of 356.31 g/mol, XLogP of 3.53, 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-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one is sourced from PubChem (CID 134491125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).