3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide

C38H39F3N6O6 — CID 126738181

About 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide

3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide (PubChem CID 126738181) has the molecular formula C38H39F3N6O6 and a molecular weight of 732.76 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 126738181
• Molecular Formula: C38H39F3N6O6
• Molecular Weight: 732.76 g/mol
• Exact Mass: 732.29
• IUPAC Name: 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide
• SMILES: COc1cc2nccc(Oc3cccc(NC(=O)Nc4ccc(N5CCC(NC(=O)c6cc(C(C)(C)C)no6)CC5)c(C(F)(F)F)c4)c3)c2cc1OC
• InChI: InChI=1S/C38H39F3N6O6/c1-37(2,3)34-21-33(53-46-34)35(48)43-22-12-15-47(16-13-22)29-10-9-24(18-27(29)38(39,40)41)45-36(49)44-23-7-6-8-25(17-23)52-30-11-14-42-28-20-32(51-5)31(50-4)19-26(28)30/h6-11,14,17-22H,12-13,15-16H2,1-5H3,(H,43,48)(H2,44,45,49)
• InChIKey: LQOCCFVRKLEYCU-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.76
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide (CID 126738181) is 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide is COc1cc2nccc(Oc3cccc(NC(=O)Nc4ccc(N5CCC(NC(=O)c6cc(C(C)(C)C)no6)CC5)c(C(F)(F)F)c4)c3)c2cc1OC.

What is the InChIKey of 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is LQOCCFVRKLEYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N6O6/c1-37(2,3)34-21-33(53-46-34)35(48)43-22-12-15-47(16-13-22)29-10-9-24(18-27(29)38(39,40)41)45-36(49)44-23-7-6-8-25(17-23)52-30-11-14-42-28-20-32(51-5)31(50-4)19-26(28)30/h6-11,14,17-22H,12-13,15-16H2,1-5H3,(H,43,48)(H2,44,45,49).

What are the key properties of 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide?

3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 732.76 g/mol, XLogP of 8.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 126738181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).