tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate

C29H36F3N3O4 — CID 21262751

About tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate

tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate (PubChem CID 21262751) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate
• PubChem CID: 21262751
• Molecular Formula: C29H36F3N3O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate
• SMILES: COc1cc2c(cc1CNC1CCCN(C(=O)OC(C)(C)C)C1c1ccccc1)N(CC(F)(F)F)C(=O)CC2
• InChI: InChI=1S/C29H36F3N3O4/c1-28(2,3)39-27(37)34-14-8-11-22(26(34)19-9-6-5-7-10-19)33-17-21-15-23-20(16-24(21)38-4)12-13-25(36)35(23)18-29(30,31)32/h5-7,9-10,15-16,22,26,33H,8,11-14,17-18H2,1-4H3
• InChIKey: FSWOXBPZWOKUOT-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate (CID 21262751) is tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate is COc1cc2c(cc1CNC1CCCN(C(=O)OC(C)(C)C)C1c1ccccc1)N(CC(F)(F)F)C(=O)CC2.

What is the InChIKey of tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate?

The InChIKey is FSWOXBPZWOKUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-28(2,3)39-27(37)34-14-8-11-22(26(34)19-9-6-5-7-10-19)33-17-21-15-23-20(16-24(21)38-4)12-13-25(36)35(23)18-29(30,31)32/h5-7,9-10,15-16,22,26,33H,8,11-14,17-18H2,1-4H3.

What are the key properties of tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate?

tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-methoxy-2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 21262751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).