5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

C19H15Cl3F3N5O3 — CID 135533991

About 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 135533991) has the molecular formula C19H15Cl3F3N5O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
• PubChem CID: 135533991
• Molecular Formula: C19H15Cl3F3N5O3
• Molecular Weight: 524.71 g/mol
• Exact Mass: 523.02
• IUPAC Name: 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
• SMILES: O=C(NC=NOCc1ccc(Cl)cc1Cl)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C19H15Cl3F3N5O3/c20-12-2-1-10(14(21)4-12)8-32-29-9-28-18(31)16-5-13(33-30-16)7-27-17-15(22)3-11(6-26-17)19(23,24)25/h1-4,6,9,13H,5,7-8H2,(H,26,27)(H,28,29,31)
• InChIKey: ZQLMWOJUILKAGL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 135533991) is 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(NC=NOCc1ccc(Cl)cc1Cl)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1.

What is the InChIKey of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?

The InChIKey is ZQLMWOJUILKAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3F3N5O3/c20-12-2-1-10(14(21)4-12)8-32-29-9-28-18(31)16-5-13(33-30-16)7-27-17-15(22)3-11(6-26-17)19(23,24)25/h1-4,6,9,13H,5,7-8H2,(H,26,27)(H,28,29,31).

What are the key properties of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?

5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 524.71 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135533991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).