4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

C20H15ClF3N3O3 — CID 117072918

IUPAC4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc(Nc2cc(-c3ccc(Cl)cc3)ccn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H14ClN3O.C2HF3O2/c19-15-5-1-12(2-6-15)14-9-10-21-17(11-14)22-16-7-3-13(4-8-16)18(20)23;3-2(4,5)1(6)7/h1-11H,(H2,20,23)(H,21,22);(H,6,7)
InChIKeyXLGOEULJZOLLTE-UHFFFAOYSA-N
MW437.81 g/mol
LogP4.88
Rot. Bonds4

About 4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117072918) has the molecular formula C20H15ClF3N3O3 and a molecular weight of 437.81 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID117072918
Molecular FormulaC20H15ClF3N3O3
Molecular Weight437.81 g/mol
Exact Mass437.08
IUPAC Name4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc(Nc2cc(-c3ccc(Cl)cc3)ccn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H14ClN3O.C2HF3O2/c19-15-5-1-12(2-6-15)14-9-10-21-17(11-14)22-16-7-3-13(4-8-16)18(20)23;3-2(4,5)1(6)7/h1-11H,(H2,20,23)(H,21,22);(H,6,7)
InChIKeyXLGOEULJZOLLTE-UHFFFAOYSA-N
XLogP4.88
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 117072918) is 4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is NC(=O)c1ccc(Nc2cc(-c3ccc(Cl)cc3)ccn2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XLGOEULJZOLLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O.C2HF3O2/c19-15-5-1-12(2-6-15)14-9-10-21-17(11-14)22-16-7-3-13(4-8-16)18(20)23;3-2(4,5)1(6)7/h1-11H,(H2,20,23)(H,21,22);(H,6,7).
What are the key properties of 4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 437.81 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117072918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).