(5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane

C30H35F9N4O3S2 — CID 158493910

IUPAC(5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane
SMILESCN(C[C@@H](O)CNc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.CN1C[C@H](CNc2ccc(C(F)(F)F)cc2)OC1=O.S.S
InChIInChI=1S/C18H18F6N2O.C12H13F3N2O2.2H2S/c1-26(15-8-4-13(5-9-15)18(22,23)24)11-16(27)10-25-14-6-2-12(3-7-14)17(19,20)21;1-17-7-10(19-11(17)18)6-16-9-4-2-8(3-5-9)12(13,14)15;;/h2-9,16,25,27H,10-11H2,1H3;2-5,10,16H,6-7H2,1H3;2*1H2/t16-;10-;;/m00../s1
InChIKeyHJASCAITUOCXJG-YPYUMGPHSA-N
MW734.75 g/mol
LogP7.43
Rot. Bonds9

About (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane

(5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane (PubChem CID 158493910) has the molecular formula C30H35F9N4O3S2 and a molecular weight of 734.75 g/mol. Its IUPAC name is (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane.

Molecular Properties

Compound Name(5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane
PubChem CID158493910
Molecular FormulaC30H35F9N4O3S2
Molecular Weight734.75 g/mol
Exact Mass734.20
IUPAC Name(5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane
SMILESCN(C[C@@H](O)CNc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.CN1C[C@H](CNc2ccc(C(F)(F)F)cc2)OC1=O.S.S
InChIInChI=1S/C18H18F6N2O.C12H13F3N2O2.2H2S/c1-26(15-8-4-13(5-9-15)18(22,23)24)11-16(27)10-25-14-6-2-12(3-7-14)17(19,20)21;1-17-7-10(19-11(17)18)6-16-9-4-2-8(3-5-9)12(13,14)15;;/h2-9,16,25,27H,10-11H2,1H3;2-5,10,16H,6-7H2,1H3;2*1H2/t16-;10-;;/m00../s1
InChIKeyHJASCAITUOCXJG-YPYUMGPHSA-N
XLogP7.43
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.75
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane?
The IUPAC name of (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane (CID 158493910) is (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane.
What is the SMILES notation for (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane?
The canonical SMILES for (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane is CN(C[C@@H](O)CNc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.CN1C[C@H](CNc2ccc(C(F)(F)F)cc2)OC1=O.S.S.
What is the InChIKey of (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane?
The InChIKey is HJASCAITUOCXJG-YPYUMGPHSA-N. The full InChI is InChI=1S/C18H18F6N2O.C12H13F3N2O2.2H2S/c1-26(15-8-4-13(5-9-15)18(22,23)24)11-16(27)10-25-14-6-2-12(3-7-14)17(19,20)21;1-17-7-10(19-11(17)18)6-16-9-4-2-8(3-5-9)12(13,14)15;;/h2-9,16,25,27H,10-11H2,1H3;2-5,10,16H,6-7H2,1H3;2*1H2/t16-;10-;;/m00../s1.
What are the key properties of (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane?
(5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane has a molecular weight of 734.75 g/mol, XLogP of 7.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-5-[[4-(trifluoromethyl)anilino]methyl]-1,3-oxazolidin-2-one;(2S)-1-[N-methyl-4-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)anilino]propan-2-ol;sulfane is sourced from PubChem (CID 158493910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).