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

C15H21F3N2O — CID 134491133

IUPAC(3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC[C@@H]1[C@H](C2(C)C=CC=CC2)C[C@H](N)C(=O)N1CC(F)(F)F
InChIInChI=1S/C15H21F3N2O/c1-10-11(14(2)6-4-3-5-7-14)8-12(19)13(21)20(10)9-15(16,17)18/h3-6,10-12H,7-9,19H2,1-2H3/t10-,11-,12+,14?/m1/s1
InChIKeyMJBYIQXCSZPJPX-SUGHYIJHSA-N
MW302.34 g/mol
LogP2.64
Rot. Bonds2

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

(3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 134491133) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID134491133
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name(3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC[C@@H]1[C@H](C2(C)C=CC=CC2)C[C@H](N)C(=O)N1CC(F)(F)F
InChIInChI=1S/C15H21F3N2O/c1-10-11(14(2)6-4-3-5-7-14)8-12(19)13(21)20(10)9-15(16,17)18/h3-6,10-12H,7-9,19H2,1-2H3/t10-,11-,12+,14?/m1/s1
InChIKeyMJBYIQXCSZPJPX-SUGHYIJHSA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.64
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-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 134491133) is (3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one is C[C@@H]1[C@H](C2(C)C=CC=CC2)C[C@H](N)C(=O)N1CC(F)(F)F.
What is the InChIKey of (3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is MJBYIQXCSZPJPX-SUGHYIJHSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-10-11(14(2)6-4-3-5-7-14)8-12(19)13(21)20(10)9-15(16,17)18/h3-6,10-12H,7-9,19H2,1-2H3/t10-,11-,12+,14?/m1/s1.
What are the key properties of (3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 302.34 g/mol, XLogP of 2.64, 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-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 134491133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).