(3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one

C14H12F6N2O2 — CID 134491121

IUPAC(3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
SMILESC[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](N=O)C(=O)N1CC(F)(F)F
InChIInChI=1S/C14H12F6N2O2/c1-6-7(11-8(15)2-3-9(16)12(11)17)4-10(21-24)13(23)22(6)5-14(18,19)20/h2-3,6-7,10H,4-5H2,1H3/t6-,7-,10+/m1/s1
InChIKeyJGLIBDWKHNTFDU-XSSZXYGBSA-N
MW354.25 g/mol
LogP3.51
Rot. Bonds3

About (3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one

(3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one (PubChem CID 134491121) has the molecular formula C14H12F6N2O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is (3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
PubChem CID134491121
Molecular FormulaC14H12F6N2O2
Molecular Weight354.25 g/mol
Exact Mass354.08
IUPAC Name(3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
SMILESC[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](N=O)C(=O)N1CC(F)(F)F
InChIInChI=1S/C14H12F6N2O2/c1-6-7(11-8(15)2-3-9(16)12(11)17)4-10(21-24)13(23)22(6)5-14(18,19)20/h2-3,6-7,10H,4-5H2,1H3/t6-,7-,10+/m1/s1
InChIKeyJGLIBDWKHNTFDU-XSSZXYGBSA-N
XLogP3.51
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one hydrochloride
CID 68749751
(3S,5S,6R)-3-Amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 68749752
(3S,5S,6R)-3-Amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
CID 72195954
(5S,6R)-3-Amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 89821829
(4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 45140501
(4R,5S)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 101502080
(4R,5R)-5-nitro-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 101578717
3-Benzyl-1,4-dimethyl-3-(trifluoromethyl)piperazin-2-one
CID 71724345
N-[1-(2-cyclopropylpropanoyl)piperidin-3-yl]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 138007239
1-Acetyl-4-(4-fluorophenyl)-carbamoylpiperidine
CID 22741829
6-(2,5-Difluorophenyl)-1-methyl-5-nitropiperidin-2-one
CID 58431811
Rac-3-fluoro-1-methyl-5-nitro-5-phenyl-piperidin-2-one
CID 59438430

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one?
The IUPAC name of (3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one (CID 134491121) is (3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one.
What is the SMILES notation for (3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one?
The canonical SMILES for (3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one is C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](N=O)C(=O)N1CC(F)(F)F.
What is the InChIKey of (3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one?
The InChIKey is JGLIBDWKHNTFDU-XSSZXYGBSA-N. The full InChI is InChI=1S/C14H12F6N2O2/c1-6-7(11-8(15)2-3-9(16)12(11)17)4-10(21-24)13(23)22(6)5-14(18,19)20/h2-3,6-7,10H,4-5H2,1H3/t6-,7-,10+/m1/s1.
What are the key properties of (3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one?
(3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one has a molecular weight of 354.25 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-6-methyl-3-nitroso-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one is sourced from PubChem (CID 134491121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).