4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

C21H17ClF3N3O3 — CID 56928593

IUPAC4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESO=C(NCc1cc(C2CC2)no1)c1cc(-c2ccc(Cl)cc2)c(OCC(F)(F)F)cn1
InChIInChI=1S/C21H17ClF3N3O3/c22-14-5-3-12(4-6-14)16-8-18(26-10-19(16)30-11-21(23,24)25)20(29)27-9-15-7-17(28-31-15)13-1-2-13/h3-8,10,13H,1-2,9,11H2,(H,27,29)
InChIKeyPJRRBEQZOLTQQA-UHFFFAOYSA-N
MW451.83 g/mol
LogP5.14
Rot. Bonds7

About 4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 56928593) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
PubChem CID56928593
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESO=C(NCc1cc(C2CC2)no1)c1cc(-c2ccc(Cl)cc2)c(OCC(F)(F)F)cn1
InChIInChI=1S/C21H17ClF3N3O3/c22-14-5-3-12(4-6-14)16-8-18(26-10-19(16)30-11-21(23,24)25)20(29)27-9-15-7-17(28-31-15)13-1-2-13/h3-8,10,13H,1-2,9,11H2,(H,27,29)
InChIKeyPJRRBEQZOLTQQA-UHFFFAOYSA-N
XLogP5.14
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.83
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 56928593) is 4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is O=C(NCc1cc(C2CC2)no1)c1cc(-c2ccc(Cl)cc2)c(OCC(F)(F)F)cn1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The InChIKey is PJRRBEQZOLTQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c22-14-5-3-12(4-6-14)16-8-18(26-10-19(16)30-11-21(23,24)25)20(29)27-9-15-7-17(28-31-15)13-1-2-13/h3-8,10,13H,1-2,9,11H2,(H,27,29).
What are the key properties of 4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 451.83 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 56928593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).