[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate

C15H10ClF3N4O7 — CID 4858079

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H10ClF3N4O7/c16-8-3-7(15(17,18)19)4-20-13(8)22-10(24)6-29-12(25)5-21-14(26)9-1-2-11(30-9)23(27)28/h1-4H,5-6H2,(H,21,26)(H,20,22,24)
InChIKeyXTOKGKGJIVPASD-UHFFFAOYSA-N
MW450.71 g/mol
LogP2.17
Rot. Bonds7

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate (PubChem CID 4858079) has the molecular formula C15H10ClF3N4O7 and a molecular weight of 450.71 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate
PubChem CID4858079
Molecular FormulaC15H10ClF3N4O7
Molecular Weight450.71 g/mol
Exact Mass450.02
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H10ClF3N4O7/c16-8-3-7(15(17,18)19)4-20-13(8)22-10(24)6-29-12(25)5-21-14(26)9-1-2-11(30-9)23(27)28/h1-4H,5-6H2,(H,21,26)(H,20,22,24)
InChIKeyXTOKGKGJIVPASD-UHFFFAOYSA-N
XLogP2.17
TPSA153.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.71
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate (CID 4858079) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate is O=C(COC(=O)CNC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate?
The InChIKey is XTOKGKGJIVPASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O7/c16-8-3-7(15(17,18)19)4-20-13(8)22-10(24)6-29-12(25)5-21-14(26)9-1-2-11(30-9)23(27)28/h1-4H,5-6H2,(H,21,26)(H,20,22,24).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate has a molecular weight of 450.71 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(5-nitrofuran-2-carbonyl)amino]acetate is sourced from PubChem (CID 4858079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).