2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide

C22H13Cl3F3N3O2 — CID 59355659

IUPAC2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1)c1cccnc1Cl
InChIInChI=1S/C22H13Cl3F3N3O2/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-18(31-33-21)12-3-1-4-16(7-12)30-20(32)17-5-2-6-29-19(17)25/h1-10H,11H2,(H,30,32)
InChIKeyLYBFCWLHKMKKOK-UHFFFAOYSA-N
MW514.72 g/mol
LogP6.88
Rot. Bonds4

About 2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide

2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 59355659) has the molecular formula C22H13Cl3F3N3O2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide
PubChem CID59355659
Molecular FormulaC22H13Cl3F3N3O2
Molecular Weight514.72 g/mol
Exact Mass513.00
IUPAC Name2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1)c1cccnc1Cl
InChIInChI=1S/C22H13Cl3F3N3O2/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-18(31-33-21)12-3-1-4-16(7-12)30-20(32)17-5-2-6-29-19(17)25/h1-10H,11H2,(H,30,32)
InChIKeyLYBFCWLHKMKKOK-UHFFFAOYSA-N
XLogP6.88
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 56.88
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-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide (CID 59355659) is 2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is LYBFCWLHKMKKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3F3N3O2/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-18(31-33-21)12-3-1-4-16(7-12)30-20(32)17-5-2-6-29-19(17)25/h1-10H,11H2,(H,30,32).
What are the key properties of 2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide?
2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 514.72 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 59355659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).