[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate

C15H16F3N3O6 — CID 174241392

IUPAC[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate
SMILESO=C(NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C15H16F3N3O6/c16-15(17,18)13(25)27-14(26)20-19-12(24)9-3-1-8(2-4-9)7-21-10(22)5-6-11(21)23/h5-6,8-9H,1-4,7H2,(H,19,24)(H,20,26)
InChIKeyLQLBQCJINWQKGT-UHFFFAOYSA-N
MW391.30 g/mol
LogP0.56
Rot. Bonds3

About [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate

[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate (PubChem CID 174241392) has the molecular formula C15H16F3N3O6 and a molecular weight of 391.30 g/mol. Its IUPAC name is [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate
PubChem CID174241392
Molecular FormulaC15H16F3N3O6
Molecular Weight391.30 g/mol
Exact Mass391.10
IUPAC Name[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate
SMILESO=C(NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C15H16F3N3O6/c16-15(17,18)13(25)27-14(26)20-19-12(24)9-3-1-8(2-4-9)7-21-10(22)5-6-11(21)23/h5-6,8-9H,1-4,7H2,(H,19,24)(H,20,26)
InChIKeyLQLBQCJINWQKGT-UHFFFAOYSA-N
XLogP0.56
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexanecarbohydrazide
CID 4200874
4-(Maleimidomethyl)cyclohexane-1-carboxyl-hydrazide, Trifluoroacetic Acid Salt
CID 53482070
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;1,1,1-trifluoropropan-2-one
CID 91069004
C20H29F3N4O6
CID 156026758
Mal-C2-cyclohexylcarboxyl-hydrazide hydrochloride
CID 16737821
N'-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 90328873
[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride
CID 135315605
[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid
CID 135315606
4-(Maleimidomethyl)cyclohexane-1-carbonyl-1-(tert-butyl)carbazate
CID 29982818

Frequently Asked Questions

What is the IUPAC name of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate?
The IUPAC name of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate (CID 174241392) is [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate is O=C(NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate?
The InChIKey is LQLBQCJINWQKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O6/c16-15(17,18)13(25)27-14(26)20-19-12(24)9-3-1-8(2-4-9)7-21-10(22)5-6-11(21)23/h5-6,8-9H,1-4,7H2,(H,19,24)(H,20,26).
What are the key properties of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate?
[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate has a molecular weight of 391.30 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 174241392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).