4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide

C28H20ClF3N4O3 — CID 59370347

IUPAC4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCOc1ccccn1
InChIInChI=1S/C28H20ClF3N4O3/c1-36(23-6-2-3-7-24(23)38-12-13-39-26-8-4-5-11-34-26)27(37)18-9-10-22(29)20(14-18)21-17-35-25(28(30,31)32)15-19(21)16-33/h2-11,14-15,17H,12-13H2,1H3
InChIKeyUGINRWMZZFVRQG-UHFFFAOYSA-N
MW552.94 g/mol
LogP6.42
Rot. Bonds8

About 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide

4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide (PubChem CID 59370347) has the molecular formula C28H20ClF3N4O3 and a molecular weight of 552.94 g/mol. Its IUPAC name is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide
PubChem CID59370347
Molecular FormulaC28H20ClF3N4O3
Molecular Weight552.94 g/mol
Exact Mass552.12
IUPAC Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCOc1ccccn1
InChIInChI=1S/C28H20ClF3N4O3/c1-36(23-6-2-3-7-24(23)38-12-13-39-26-8-4-5-11-34-26)27(37)18-9-10-22(29)20(14-18)21-17-35-25(28(30,31)32)15-19(21)16-33/h2-11,14-15,17H,12-13H2,1H3
InChIKeyUGINRWMZZFVRQG-UHFFFAOYSA-N
XLogP6.42
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide (CID 59370347) is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCOc1ccccn1.
What is the InChIKey of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide?
The InChIKey is UGINRWMZZFVRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N4O3/c1-36(23-6-2-3-7-24(23)38-12-13-39-26-8-4-5-11-34-26)27(37)18-9-10-22(29)20(14-18)21-17-35-25(28(30,31)32)15-19(21)16-33/h2-11,14-15,17H,12-13H2,1H3.
What are the key properties of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide?
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide has a molecular weight of 552.94 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-(2-pyridin-2-yloxyethoxy)phenyl]benzamide is sourced from PubChem (CID 59370347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).