5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide

C22H20ClF5N2O3S — CID 161376109

About 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide

5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide (PubChem CID 161376109) has the molecular formula C22H20ClF5N2O3S and a molecular weight of 522.92 g/mol. Its IUPAC name is 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide
• PubChem CID: 161376109
• Molecular Formula: C22H20ClF5N2O3S
• Molecular Weight: 522.92 g/mol
• Exact Mass: 522.08
• IUPAC Name: 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide
• SMILES: Cc1cc(C2=NOC(C)(c3c(F)c(C)cc(Cl)c3F)C2)sc1C(=O)NCC(=O)CCC(F)(F)F
• InChI: InChI=1S/C22H20ClF5N2O3S/c1-10-6-13(23)18(25)16(17(10)24)21(3)8-14(30-33-21)15-7-11(2)19(34-15)20(32)29-9-12(31)4-5-22(26,27)28/h6-7H,4-5,8-9H2,1-3H3,(H,29,32)
• InChIKey: VRCIUFKLCOACQL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.92
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide?

The IUPAC name of 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide (CID 161376109) is 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide.

What is the SMILES notation for 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide?

The canonical SMILES for 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide is Cc1cc(C2=NOC(C)(c3c(F)c(C)cc(Cl)c3F)C2)sc1C(=O)NCC(=O)CCC(F)(F)F.

What is the InChIKey of 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide?

The InChIKey is VRCIUFKLCOACQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF5N2O3S/c1-10-6-13(23)18(25)16(17(10)24)21(3)8-14(30-33-21)15-7-11(2)19(34-15)20(32)29-9-12(31)4-5-22(26,27)28/h6-7H,4-5,8-9H2,1-3H3,(H,29,32).

What are the key properties of 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide?

5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide has a molecular weight of 522.92 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide is sourced from PubChem (CID 161376109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).