(3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione

C27H29F8N3S2 — CID 158238028

IUPAC(3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione
SMILESC[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=S.Cc1ccc(F)c([C@@]2(C)NC(=S)[C@](C)(F)CC2(F)F)c1
InChIInChI=1S/C14H15F4NS.C13H14F4N2S/c1-8-4-5-10(15)9(6-8)13(3)14(17,18)7-12(2,16)11(20)19-13;1-11(15)6-13(16,17)12(2,19-10(11)20)8-5-7(18)3-4-9(8)14/h4-6H,7H2,1-3H3,(H,19,20);3-5H,6,18H2,1-2H3,(H,19,20)/t12-,13-;11-,12-/m11/s1
InChIKeyGFEZTPPDNUUJPE-ZUBMRKGLSA-N
MW611.67 g/mol
LogP7.34
Rot. Bonds2

About (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione

(3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione (PubChem CID 158238028) has the molecular formula C27H29F8N3S2 and a molecular weight of 611.67 g/mol. Its IUPAC name is (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione.

Molecular Properties

Compound Name(3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione
PubChem CID158238028
Molecular FormulaC27H29F8N3S2
Molecular Weight611.67 g/mol
Exact Mass611.17
IUPAC Name(3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione
SMILESC[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=S.Cc1ccc(F)c([C@@]2(C)NC(=S)[C@](C)(F)CC2(F)F)c1
InChIInChI=1S/C14H15F4NS.C13H14F4N2S/c1-8-4-5-10(15)9(6-8)13(3)14(17,18)7-12(2,16)11(20)19-13;1-11(15)6-13(16,17)12(2,19-10(11)20)8-5-7(18)3-4-9(8)14/h4-6H,7H2,1-3H3,(H,19,20);3-5H,6,18H2,1-2H3,(H,19,20)/t12-,13-;11-,12-/m11/s1
InChIKeyGFEZTPPDNUUJPE-ZUBMRKGLSA-N
XLogP7.34
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione with MolForge

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Related Compounds

(3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione
CID 121334893
ethane;4-fluoro-3-methylaniline
CID 142250330
(5R)-5-(5-amino-2-fluorophenyl)-5-methylmorpholine-3-thione;hydrochloride
CID 86667993
(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one
CID 126591367
1-(2-fluoro-5-methylphenyl)cyclopentan-1-amine
CID 62788352
1-(2-fluoro-5-methylphenyl)cyclopentan-1-ol
CID 62788885
2-(2-fluoro-5-methylphenyl)-1,3-dihydroisoindol-5-amine
CID 43370222
3-fluoro-4-(2-fluoro-4-methylphenyl)aniline
CID 90222645
2,7,7'-trimethyl-9,9'-spirobi[fluorene]-2'-amine
CID 58309340
ethane;1-fluoro-2,4-dimethylbenzene
CID 123541236
4-fluoro-3-methylaniline;molecular hydrogen
CID 145121372
(6R)-6-(5-amino-2-fluorophenyl)-5,5-difluoro-3,6-dimethyl-3-methylsulfonyl-4H-pyridin-2-amine
CID 126733753

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione?
The IUPAC name of (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione (CID 158238028) is (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione.
What is the SMILES notation for (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione?
The canonical SMILES for (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione is C[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=S.Cc1ccc(F)c([C@@]2(C)NC(=S)[C@](C)(F)CC2(F)F)c1.
What is the InChIKey of (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione?
The InChIKey is GFEZTPPDNUUJPE-ZUBMRKGLSA-N. The full InChI is InChI=1S/C14H15F4NS.C13H14F4N2S/c1-8-4-5-10(15)9(6-8)13(3)14(17,18)7-12(2,16)11(20)19-13;1-11(15)6-13(16,17)12(2,19-10(11)20)8-5-7(18)3-4-9(8)14/h4-6H,7H2,1-3H3,(H,19,20);3-5H,6,18H2,1-2H3,(H,19,20)/t12-,13-;11-,12-/m11/s1.
What are the key properties of (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione?
(3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione has a molecular weight of 611.67 g/mol, XLogP of 7.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione is sourced from PubChem (CID 158238028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).