2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide

C21H19ClF3N3O4 — CID 1488141

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide
SMILESCc1ccc(CNC(=O)C(C(=O)NCc2ccc(C)o2)c2ncc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C21H19ClF3N3O4/c1-11-3-5-14(31-11)9-27-19(29)17(20(30)28-10-15-6-4-12(2)32-15)18-16(22)7-13(8-26-18)21(23,24)25/h3-8,17H,9-10H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyHYFGQQVLOWPYTB-UHFFFAOYSA-N
MW469.85 g/mol
LogP4.27
Rot. Bonds7

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide (PubChem CID 1488141) has the molecular formula C21H19ClF3N3O4 and a molecular weight of 469.85 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide
PubChem CID1488141
Molecular FormulaC21H19ClF3N3O4
Molecular Weight469.85 g/mol
Exact Mass469.10
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide
SMILESCc1ccc(CNC(=O)C(C(=O)NCc2ccc(C)o2)c2ncc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C21H19ClF3N3O4/c1-11-3-5-14(31-11)9-27-19(29)17(20(30)28-10-15-6-4-12(2)32-15)18-16(22)7-13(8-26-18)21(23,24)25/h3-8,17H,9-10H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyHYFGQQVLOWPYTB-UHFFFAOYSA-N
XLogP4.27
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide (CID 1488141) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide is Cc1ccc(CNC(=O)C(C(=O)NCc2ccc(C)o2)c2ncc(C(F)(F)F)cc2Cl)o1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide?
The InChIKey is HYFGQQVLOWPYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4/c1-11-3-5-14(31-11)9-27-19(29)17(20(30)28-10-15-6-4-12(2)32-15)18-16(22)7-13(8-26-18)21(23,24)25/h3-8,17H,9-10H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide has a molecular weight of 469.85 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(5-methylfuran-2-yl)methyl]propanediamide is sourced from PubChem (CID 1488141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).