N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide

C17H10ClF3N4O3 — CID 2744636

IUPACN-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NN=Cc1ccccc1Cl)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C17H10ClF3N4O3/c18-13-4-2-1-3-11(13)9-22-24-15(26)16-23-14(25-28-16)10-5-7-12(8-6-10)27-17(19,20)21/h1-9H,(H,24,26)
InChIKeyZCTDQAZHXYGRAK-UHFFFAOYSA-N
MW410.74 g/mol
LogP4.05
Rot. Bonds5

About N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide

N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 2744636) has the molecular formula C17H10ClF3N4O3 and a molecular weight of 410.74 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID2744636
Molecular FormulaC17H10ClF3N4O3
Molecular Weight410.74 g/mol
Exact Mass410.04
IUPAC NameN-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NN=Cc1ccccc1Cl)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C17H10ClF3N4O3/c18-13-4-2-1-3-11(13)9-22-24-15(26)16-23-14(25-28-16)10-5-7-12(8-6-10)27-17(19,20)21/h1-9H,(H,24,26)
InChIKeyZCTDQAZHXYGRAK-UHFFFAOYSA-N
XLogP4.05
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.74
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 2744635
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-methoxybenzamide
CID 5404314
5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid
CID 67752756
N-[(2-chlorophenyl)methylideneamino]-6-(4-ethoxyphenyl)pyridine-2-carboxamide
CID 174239513
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215445
3,4-dichloro-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 780461
N-[(2-chlorophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5001692
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 171131079
2-hydroxy-N-[(E)-[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]benzamide
CID 135959938
N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 90059572
N-[(2-chlorophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 760437
4-amino-N-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5368165

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 2744636) is N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NN=Cc1ccccc1Cl)c1nc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZCTDQAZHXYGRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N4O3/c18-13-4-2-1-3-11(13)9-22-24-15(26)16-23-14(25-28-16)10-5-7-12(8-6-10)27-17(19,20)21/h1-9H,(H,24,26).
What are the key properties of N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 410.74 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 2744636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).