3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide

C29H35FN4O4 — CID 69035045

About 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide

3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide (PubChem CID 69035045) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
• PubChem CID: 69035045
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(F)cc(N3CC(C)OC(C)C3)c2)cc1-c1cc(C(=O)NCC(C)(C)C)on1
• InChI: InChI=1S/C29H35FN4O4/c1-17-7-8-22(12-24(17)25-13-26(38-33-25)28(36)31-16-29(4,5)6)32-27(35)20-9-21(30)11-23(10-20)34-14-18(2)37-19(3)15-34/h7-13,18-19H,14-16H2,1-6H3,(H,31,36)(H,32,35)
• InChIKey: TUDCBUFXJZXDSO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide (CID 69035045) is 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(F)cc(N3CC(C)OC(C)C3)c2)cc1-c1cc(C(=O)NCC(C)(C)C)on1.

What is the InChIKey of 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide?

The InChIKey is TUDCBUFXJZXDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-17-7-8-22(12-24(17)25-13-26(38-33-25)28(36)31-16-29(4,5)6)32-27(35)20-9-21(30)11-23(10-20)34-14-18(2)37-19(3)15-34/h7-13,18-19H,14-16H2,1-6H3,(H,31,36)(H,32,35).

What are the key properties of 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide?

3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 69035045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).