bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one

C29H28F6N4O7 — CID 158565891

IUPACbis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one
SMILESO=C=O.O=C=O.[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2C)c(C)c1C(F)(F)F.[C-]#[N+]c1ccc(N[C@@H](C)[C@H](C)O)c(C)c1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2.C13H15F3N2O.2CO2/c1-7-11(19-8(2)9(3)21-13(19)20)6-5-10(18-4)12(7)14(15,16)17;1-7-10(18-8(2)9(3)19)5-6-11(17-4)12(7)13(14,15)16;2*2-1-3/h5-6,8-9H,1-3H3;5-6,8-9,18-19H,1-3H3;;/t2*8-,9-;;/m00../s1
InChIKeyHRLVVVPOEGPOOU-VQLPILLOSA-N
MW658.55 g/mol
LogP6.88
Rot. Bonds4

About bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one

bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 158565891) has the molecular formula C29H28F6N4O7 and a molecular weight of 658.55 g/mol. Its IUPAC name is bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Namebis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID158565891
Molecular FormulaC29H28F6N4O7
Molecular Weight658.55 g/mol
Exact Mass658.19
IUPAC Namebis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one
SMILESO=C=O.O=C=O.[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2C)c(C)c1C(F)(F)F.[C-]#[N+]c1ccc(N[C@@H](C)[C@H](C)O)c(C)c1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2.C13H15F3N2O.2CO2/c1-7-11(19-8(2)9(3)21-13(19)20)6-5-10(18-4)12(7)14(15,16)17;1-7-10(18-8(2)9(3)19)5-6-11(17-4)12(7)13(14,15)16;2*2-1-3/h5-6,8-9H,1-3H3;5-6,8-9,18-19H,1-3H3;;/t2*8-,9-;;/m00../s1
InChIKeyHRLVVVPOEGPOOU-VQLPILLOSA-N
XLogP6.88
TPSA138.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.55
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one (CID 158565891) is bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one is O=C=O.O=C=O.[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2C)c(C)c1C(F)(F)F.[C-]#[N+]c1ccc(N[C@@H](C)[C@H](C)O)c(C)c1C(F)(F)F.
What is the InChIKey of bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is HRLVVVPOEGPOOU-VQLPILLOSA-N. The full InChI is InChI=1S/C14H13F3N2O2.C13H15F3N2O.2CO2/c1-7-11(19-8(2)9(3)21-13(19)20)6-5-10(18-4)12(7)14(15,16)17;1-7-10(18-8(2)9(3)19)5-6-11(17-4)12(7)13(14,15)16;2*2-1-3/h5-6,8-9H,1-3H3;5-6,8-9,18-19H,1-3H3;;/t2*8-,9-;;/m00../s1.
What are the key properties of bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one?
bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 658.55 g/mol, XLogP of 6.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);(2S,3S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)anilino]butan-2-ol;(4S,5S)-3-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 158565891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).