2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide

C23H17ClF5N3O2 — CID 1481317

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide
SMILESO=C(NCc1ccc(F)cc1)C(C(=O)NCc1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H17ClF5N3O2/c24-18-9-15(23(27,28)29)12-30-20(18)19(21(33)31-10-13-1-5-16(25)6-2-13)22(34)32-11-14-3-7-17(26)8-4-14/h1-9,12,19H,10-11H2,(H,31,33)(H,32,34)
InChIKeyXSRGSFGIGNUBFH-UHFFFAOYSA-N
MW497.85 g/mol
LogP4.75
Rot. Bonds7

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide (PubChem CID 1481317) has the molecular formula C23H17ClF5N3O2 and a molecular weight of 497.85 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide
PubChem CID1481317
Molecular FormulaC23H17ClF5N3O2
Molecular Weight497.85 g/mol
Exact Mass497.09
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide
SMILESO=C(NCc1ccc(F)cc1)C(C(=O)NCc1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H17ClF5N3O2/c24-18-9-15(23(27,28)29)12-30-20(18)19(21(33)31-10-13-1-5-16(25)6-2-13)22(34)32-11-14-3-7-17(26)8-4-14/h1-9,12,19H,10-11H2,(H,31,33)(H,32,34)
InChIKeyXSRGSFGIGNUBFH-UHFFFAOYSA-N
XLogP4.75
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.85
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide (CID 1481317) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide is O=C(NCc1ccc(F)cc1)C(C(=O)NCc1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide?
The InChIKey is XSRGSFGIGNUBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5N3O2/c24-18-9-15(23(27,28)29)12-30-20(18)19(21(33)31-10-13-1-5-16(25)6-2-13)22(34)32-11-14-3-7-17(26)8-4-14/h1-9,12,19H,10-11H2,(H,31,33)(H,32,34).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide has a molecular weight of 497.85 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis[(4-fluorophenyl)methyl]propanediamide is sourced from PubChem (CID 1481317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).