N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide

C21H13Cl2F3N4O2 — CID 91543878

IUPACN-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1ccc(Cl)nc1)C(=O)Nc1ccnc(Cl)c1
InChIInChI=1S/C21H13Cl2F3N4O2/c22-17-5-4-12(11-28-17)8-16(20(32)30-15-6-7-27-18(23)10-15)19(31)29-14-3-1-2-13(9-14)21(24,25)26/h1-11H,(H,29,31)(H,27,30,32)
InChIKeyOKSWJAXXFXTYOM-UHFFFAOYSA-N
MW481.26 g/mol
LogP5.46
Rot. Bonds5

About N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide

N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 91543878) has the molecular formula C21H13Cl2F3N4O2 and a molecular weight of 481.26 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID91543878
Molecular FormulaC21H13Cl2F3N4O2
Molecular Weight481.26 g/mol
Exact Mass480.04
IUPAC NameN-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1ccc(Cl)nc1)C(=O)Nc1ccnc(Cl)c1
InChIInChI=1S/C21H13Cl2F3N4O2/c22-17-5-4-12(11-28-17)8-16(20(32)30-15-6-7-27-18(23)10-15)19(31)29-14-3-1-2-13(9-14)21(24,25)26/h1-11H,(H,29,31)(H,27,30,32)
InChIKeyOKSWJAXXFXTYOM-UHFFFAOYSA-N
XLogP5.46
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.26
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 11317597
(2E)-N-(1H-indol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 11420463
(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 5386948
2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 47255196
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 11341868
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
N-[3-oxo-1-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]furan-2-carboxamide
CID 2941949
2-[[3,5-dichloro-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 11308415
4-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109213474
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide (CID 91543878) is N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide is O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1ccc(Cl)nc1)C(=O)Nc1ccnc(Cl)c1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is OKSWJAXXFXTYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O2/c22-17-5-4-12(11-28-17)8-16(20(32)30-15-6-7-27-18(23)10-15)19(31)29-14-3-1-2-13(9-14)21(24,25)26/h1-11H,(H,29,31)(H,27,30,32).
What are the key properties of N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 481.26 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 91543878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).