4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C21H18ClF3N4O2 — CID 59673620

IUPAC4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCNc1cc(-c2ncccc2Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H18ClF3N4O2/c1-31-10-9-26-17-11-13(19-16(22)3-2-8-27-19)4-6-15(17)20(30)29-18-7-5-14(12-28-18)21(23,24)25/h2-8,11-12,26H,9-10H2,1H3,(H,28,29,30)
InChIKeySWTMOYZLFNMYIR-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.13
Rot. Bonds7

About 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 59673620) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID59673620
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCNc1cc(-c2ncccc2Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H18ClF3N4O2/c1-31-10-9-26-17-11-13(19-16(22)3-2-8-27-19)4-6-15(17)20(30)29-18-7-5-14(12-28-18)21(23,24)25/h2-8,11-12,26H,9-10H2,1H3,(H,28,29,30)
InChIKeySWTMOYZLFNMYIR-UHFFFAOYSA-N
XLogP5.13
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 59673620) is 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is COCCNc1cc(-c2ncccc2Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SWTMOYZLFNMYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-31-10-9-26-17-11-13(19-16(22)3-2-8-27-19)4-6-15(17)20(30)29-18-7-5-14(12-28-18)21(23,24)25/h2-8,11-12,26H,9-10H2,1H3,(H,28,29,30).
What are the key properties of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 450.85 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 59673620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).