3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide

C21H19ClF3N3O2 — CID 142777401

IUPAC3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide
SMILESCCOc1ccc(-c2cc(C3(C(N)=O)C=CC(C(F)(F)F)=NC3C)ccc2Cl)nc1
InChIInChI=1S/C21H19ClF3N3O2/c1-3-30-14-5-7-17(27-11-14)15-10-13(4-6-16(15)22)20(19(26)29)9-8-18(21(23,24)25)28-12(20)2/h4-12H,3H2,1-2H3,(H2,26,29)
InChIKeyRMRHXROCFCBULC-UHFFFAOYSA-N
MW437.85 g/mol
LogP4.49
Rot. Bonds5

About 3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide

3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide (PubChem CID 142777401) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide.

Molecular Properties

Compound Name3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide
PubChem CID142777401
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide
SMILESCCOc1ccc(-c2cc(C3(C(N)=O)C=CC(C(F)(F)F)=NC3C)ccc2Cl)nc1
InChIInChI=1S/C21H19ClF3N3O2/c1-3-30-14-5-7-17(27-11-14)15-10-13(4-6-16(15)22)20(19(26)29)9-8-18(21(23,24)25)28-12(20)2/h4-12H,3H2,1-2H3,(H2,26,29)
InChIKeyRMRHXROCFCBULC-UHFFFAOYSA-N
XLogP4.49
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide?
The IUPAC name of 3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide (CID 142777401) is 3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide.
What is the SMILES notation for 3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide?
The canonical SMILES for 3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide is CCOc1ccc(-c2cc(C3(C(N)=O)C=CC(C(F)(F)F)=NC3C)ccc2Cl)nc1.
What is the InChIKey of 3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide?
The InChIKey is RMRHXROCFCBULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-3-30-14-5-7-17(27-11-14)15-10-13(4-6-16(15)22)20(19(26)29)9-8-18(21(23,24)25)28-12(20)2/h4-12H,3H2,1-2H3,(H2,26,29).
What are the key properties of 3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide?
3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)-2H-pyridine-3-carboxamide is sourced from PubChem (CID 142777401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).