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

C22H14Cl2F3N3O2 — CID 11317597

IUPAC(2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)/C(=C/c1ccc(Cl)cc1)C(=O)Nc1ccnc(Cl)c1
InChIInChI=1S/C22H14Cl2F3N3O2/c23-15-6-4-13(5-7-15)10-18(21(32)30-17-8-9-28-19(24)12-17)20(31)29-16-3-1-2-14(11-16)22(25,26)27/h1-12H,(H,29,31)(H,28,30,32)/b18-10-
InChIKeyHFWKVHDZJYXPLX-ZDLGFXPLSA-N
MW480.27 g/mol
LogP6.07
Rot. Bonds5

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

(2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 11317597) has the molecular formula C22H14Cl2F3N3O2 and a molecular weight of 480.27 g/mol. Its IUPAC name is (2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name(2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID11317597
Molecular FormulaC22H14Cl2F3N3O2
Molecular Weight480.27 g/mol
Exact Mass479.04
IUPAC Name(2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)/C(=C/c1ccc(Cl)cc1)C(=O)Nc1ccnc(Cl)c1
InChIInChI=1S/C22H14Cl2F3N3O2/c23-15-6-4-13(5-7-15)10-18(21(32)30-17-8-9-28-19(24)12-17)20(31)29-16-3-1-2-14(11-16)22(25,26)27/h1-12H,(H,29,31)(H,28,30,32)/b18-10-
InChIKeyHFWKVHDZJYXPLX-ZDLGFXPLSA-N
XLogP6.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.27
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 91543878
(2E)-N-(1H-indol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 11420463
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 47255196
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167994
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 11341868
N'-(2,6-difluorophenyl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501381
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 2445234
(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 5386948

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide (CID 11317597) is (2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for (2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for (2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide is O=C(Nc1cccc(C(F)(F)F)c1)/C(=C/c1ccc(Cl)cc1)C(=O)Nc1ccnc(Cl)c1.
What is the InChIKey of (2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is HFWKVHDZJYXPLX-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O2/c23-15-6-4-13(5-7-15)10-18(21(32)30-17-8-9-28-19(24)12-17)20(31)29-16-3-1-2-14(11-16)22(25,26)27/h1-12H,(H,29,31)(H,28,30,32)/b18-10-.
What are the key properties of (2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide?
(2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 480.27 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 11317597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).