5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one

C33H34F6N4O2 — CID 131990402

About 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one (PubChem CID 131990402) has the molecular formula C33H34F6N4O2 and a molecular weight of 632.65 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one
• PubChem CID: 131990402
• Molecular Formula: C33H34F6N4O2
• Molecular Weight: 632.65 g/mol
• Exact Mass: 632.26
• IUPAC Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one
• SMILES: O=C1c2c(cc(N3CCC(N4CCCC4)CC3)nc2-c2ccccc2)OCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H34F6N4O2/c34-32(35,36)24-17-22(18-25(19-24)33(37,38)39)21-43-13-6-16-45-27-20-28(42-14-9-26(10-15-42)41-11-4-5-12-41)40-30(29(27)31(43)44)23-7-2-1-3-8-23/h1-3,7-8,17-20,26H,4-6,9-16,21H2
• InChIKey: XWBRISIEJYZJDK-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one?

The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one (CID 131990402) is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one.

What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one?

The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one is O=C1c2c(cc(N3CCC(N4CCCC4)CC3)nc2-c2ccccc2)OCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one?

The InChIKey is XWBRISIEJYZJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F6N4O2/c34-32(35,36)24-17-22(18-25(19-24)33(37,38)39)21-43-13-6-16-45-27-20-28(42-14-9-26(10-15-42)41-11-4-5-12-41)40-30(29(27)31(43)44)23-7-2-1-3-8-23/h1-3,7-8,17-20,26H,4-6,9-16,21H2.

What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one?

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one has a molecular weight of 632.65 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 131990402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).