N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide

C22H15ClF3N5O3 — CID 25068622

About N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide

N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (PubChem CID 25068622) has the molecular formula C22H15ClF3N5O3 and a molecular weight of 489.84 g/mol. Its IUPAC name is N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.

Molecular Properties

• Compound Name: N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
• PubChem CID: 25068622
• Molecular Formula: C22H15ClF3N5O3
• Molecular Weight: 489.84 g/mol
• Exact Mass: 489.08
• IUPAC Name: N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
• SMILES: CC(=O)Nc1ccc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
• InChI: InChI=1S/C22H15ClF3N5O3/c1-11(32)28-17-8-5-14(10-27-17)30-21(33)18-16(23)7-6-15-19(18)34-31-20(15)29-13-4-2-3-12(9-13)22(24,25)26/h2-10H,1H3,(H,29,31)(H,30,33)(H,27,28,32)
• InChIKey: UEMPLTVVIZKLPN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 109.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.84
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?

The IUPAC name of N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (CID 25068622) is N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.

What is the SMILES notation for N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?

The canonical SMILES for N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is CC(=O)Nc1ccc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1.

What is the InChIKey of N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?

The InChIKey is UEMPLTVVIZKLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O3/c1-11(32)28-17-8-5-14(10-27-17)30-21(33)18-16(23)7-6-15-19(18)34-31-20(15)29-13-4-2-3-12(9-13)22(24,25)26/h2-10H,1H3,(H,29,31)(H,30,33)(H,27,28,32).

What are the key properties of N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?

N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide has a molecular weight of 489.84 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetamido-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).