(R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide

C23H30F6N4O2S2 — CID 161405480

IUPAC(R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=Cc1cc(C(F)(F)F)ccn1.C[C@@H](N[S@](=O)C(C)(C)C)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C12H17F3N2OS.C11H13F3N2OS/c1-8(17-19(18)11(2,3)4)10-7-9(5-6-16-10)12(13,14)15;1-10(2,3)18(17)16-7-9-6-8(4-5-15-9)11(12,13)14/h5-8,17H,1-4H3;4-7H,1-3H3/t8-,19-;18-/m11/s1
InChIKeyVUUATKOECIINBI-XXOLKSQASA-N
MW572.64 g/mol
LogP6.19
Rot. Bonds5

About (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide

(R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide (PubChem CID 161405480) has the molecular formula C23H30F6N4O2S2 and a molecular weight of 572.64 g/mol. Its IUPAC name is (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide
PubChem CID161405480
Molecular FormulaC23H30F6N4O2S2
Molecular Weight572.64 g/mol
Exact Mass572.17
IUPAC Name(R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=Cc1cc(C(F)(F)F)ccn1.C[C@@H](N[S@](=O)C(C)(C)C)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C12H17F3N2OS.C11H13F3N2OS/c1-8(17-19(18)11(2,3)4)10-7-9(5-6-16-10)12(13,14)15;1-10(2,3)18(17)16-7-9-6-8(4-5-15-9)11(12,13)14/h5-8,17H,1-4H3;4-7H,1-3H3/t8-,19-;18-/m11/s1
InChIKeyVUUATKOECIINBI-XXOLKSQASA-N
XLogP6.19
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide with MolForge

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Related Compounds

(NE,R)-2-methyl-N-[(4-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide
CID 164536455
(R)-N-[(1R)-1-(4-chloro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163278753
(S)-2-methyl-N-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]propane-2-sulfinamide
CID 134237967
2-methyl-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]propane-2-sulfinamide
CID 134229696
2-methyl-N-[(1S)-1-pyridin-2-ylethyl]propane-2-sulfinamide
CID 102512777
(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167531051
(R)-N-[(1R)-1-(4-chloro-5-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163278122
N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 86615519
N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 68561497
(R)-N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530770
(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 171666358
(S)-2-methyl-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]propane-2-sulfinamide;molecular hydrogen
CID 157335070

Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide (CID 161405480) is (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide is CC(C)(C)[S@@](=O)N=Cc1cc(C(F)(F)F)ccn1.C[C@@H](N[S@](=O)C(C)(C)C)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide?
The InChIKey is VUUATKOECIINBI-XXOLKSQASA-N. The full InChI is InChI=1S/C12H17F3N2OS.C11H13F3N2OS/c1-8(17-19(18)11(2,3)4)10-7-9(5-6-16-10)12(13,14)15;1-10(2,3)18(17)16-7-9-6-8(4-5-15-9)11(12,13)14/h5-8,17H,1-4H3;4-7H,1-3H3/t8-,19-;18-/m11/s1.
What are the key properties of (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide?
(R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide has a molecular weight of 572.64 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-2-sulfinamide;(R)-2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 161405480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).