6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid

C18H19Cl2F3N4O5 — CID 118222376

IUPAC6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
SMILESN/C(=N\CCCCC(NC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F)C(=O)O)NO
InChIInChI=1S/C18H19Cl2F3N4O5/c19-9-5-8-6-10(14(18(21,22)23)32-13(8)11(20)7-9)15(28)26-12(16(29)30)3-1-2-4-25-17(24)27-31/h5-7,12,14,31H,1-4H2,(H,26,28)(H,29,30)(H3,24,25,27)/t12?,14-/m0/s1
InChIKeyCMSFHENZHCNJSR-PYMCNQPYSA-N
MW499.27 g/mol
LogP2.73
Rot. Bonds8

About 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid

6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid (PubChem CID 118222376) has the molecular formula C18H19Cl2F3N4O5 and a molecular weight of 499.27 g/mol. Its IUPAC name is 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
PubChem CID118222376
Molecular FormulaC18H19Cl2F3N4O5
Molecular Weight499.27 g/mol
Exact Mass498.07
IUPAC Name6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
SMILESN/C(=N\CCCCC(NC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F)C(=O)O)NO
InChIInChI=1S/C18H19Cl2F3N4O5/c19-9-5-8-6-10(14(18(21,22)23)32-13(8)11(20)7-9)15(28)26-12(16(29)30)3-1-2-4-25-17(24)27-31/h5-7,12,14,31H,1-4H2,(H,26,28)(H,29,30)(H3,24,25,27)/t12?,14-/m0/s1
InChIKeyCMSFHENZHCNJSR-PYMCNQPYSA-N
XLogP2.73
TPSA146.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.27
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid (CID 118222376) is 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid is N/C(=N\CCCCC(NC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F)C(=O)O)NO.
What is the InChIKey of 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?
The InChIKey is CMSFHENZHCNJSR-PYMCNQPYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N4O5/c19-9-5-8-6-10(14(18(21,22)23)32-13(8)11(20)7-9)15(28)26-12(16(29)30)3-1-2-4-25-17(24)27-31/h5-7,12,14,31H,1-4H2,(H,26,28)(H,29,30)(H3,24,25,27)/t12?,14-/m0/s1.
What are the key properties of 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?
6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid has a molecular weight of 499.27 g/mol, XLogP of 2.73, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 118222376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).