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

C21H17ClF3N3O2 — CID 58614681

IUPACN-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCOc1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)nc1
InChIInChI=1S/C21H17ClF3N3O2/c1-3-30-14-5-8-18(26-11-14)16-10-13(4-7-17(16)22)28-20(29)15-6-9-19(21(23,24)25)27-12(15)2/h4-11H,3H2,1-2H3,(H,28,29)
InChIKeyGQXBKWKUVFLYQK-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.78
Rot. Bonds5

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

N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 58614681) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID58614681
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC NameN-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCOc1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)nc1
InChIInChI=1S/C21H17ClF3N3O2/c1-3-30-14-5-8-18(26-11-14)16-10-13(4-7-17(16)22)28-20(29)15-6-9-19(21(23,24)25)27-12(15)2/h4-11H,3H2,1-2H3,(H,28,29)
InChIKeyGQXBKWKUVFLYQK-UHFFFAOYSA-N
XLogP5.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 58614681) is N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is CCOc1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)nc1.
What is the InChIKey of N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is GQXBKWKUVFLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-3-30-14-5-8-18(26-11-14)16-10-13(4-7-17(16)22)28-20(29)15-6-9-19(21(23,24)25)27-12(15)2/h4-11H,3H2,1-2H3,(H,28,29).
What are the key properties of N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 435.83 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 58614681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).