N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide

C25H29F3N6O3 — CID 162551284

About N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide

N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide (PubChem CID 162551284) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide
• PubChem CID: 162551284
• Molecular Formula: C25H29F3N6O3
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.23
• IUPAC Name: N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide
• SMILES: [H]/N=C(/c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN)N1CCC(NC(=O)C(C)C)CC1
• InChI: InChI=1S/C25H29F3N6O3/c1-13(2)23(35)31-14-8-10-34(11-9-14)22(30)21-18(12-29)37-24(33-21)16-4-6-17(36-3)20-15(16)5-7-19(32-20)25(26,27)28/h4-7,13-14,30H,8-12,29H2,1-3H3,(H,31,35)/b30-22-
• InChIKey: MVBIXIPCMPECON-SWKFRHMKSA-N
• XLogP: 3.94
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide?

The IUPAC name of N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide (CID 162551284) is N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide is [H]/N=C(/c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN)N1CCC(NC(=O)C(C)C)CC1.

What is the InChIKey of N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide?

The InChIKey is MVBIXIPCMPECON-SWKFRHMKSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-13(2)23(35)31-14-8-10-34(11-9-14)22(30)21-18(12-29)37-24(33-21)16-4-6-17(36-3)20-15(16)5-7-19(32-20)25(26,27)28/h4-7,13-14,30H,8-12,29H2,1-3H3,(H,31,35)/b30-22-.

What are the key properties of N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide?

N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide has a molecular weight of 518.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 162551284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).