2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide

C13H9ClF3N3O2 — CID 142796514

IUPAC2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(Cl)c1-c1cnccc1OCC(F)(F)F
InChIInChI=1S/C13H9ClF3N3O2/c14-11-10(7(12(18)21)1-4-20-11)8-5-19-3-2-9(8)22-6-13(15,16)17/h1-5H,6H2,(H2,18,21)
InChIKeyBGDOFLVSOCWSGT-UHFFFAOYSA-N
MW331.68 g/mol
LogP2.84
Rot. Bonds4

About 2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide

2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 142796514) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is 2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide
PubChem CID142796514
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC Name2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(Cl)c1-c1cnccc1OCC(F)(F)F
InChIInChI=1S/C13H9ClF3N3O2/c14-11-10(7(12(18)21)1-4-20-11)8-5-19-3-2-9(8)22-6-13(15,16)17/h1-5H,6H2,(H2,18,21)
InChIKeyBGDOFLVSOCWSGT-UHFFFAOYSA-N
XLogP2.84
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide (CID 142796514) is 2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide is NC(=O)c1ccnc(Cl)c1-c1cnccc1OCC(F)(F)F.
What is the InChIKey of 2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is BGDOFLVSOCWSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c14-11-10(7(12(18)21)1-4-20-11)8-5-19-3-2-9(8)22-6-13(15,16)17/h1-5H,6H2,(H2,18,21).
What are the key properties of 2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide?
2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 331.68 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 142796514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).