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

C34H36F6N4O2 — CID 22179357

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

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 22179357) has the molecular formula C34H36F6N4O2 and a molecular weight of 646.68 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 22179357
• Molecular Formula: C34H36F6N4O2
• Molecular Weight: 646.68 g/mol
• Exact Mass: 646.27
• IUPAC Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: O=C1c2c(-c3ccccc3)cc(N3CCC(N4CCCCC4)CC3)nc2OCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H36F6N4O2/c35-33(36,37)25-18-23(19-26(20-25)34(38,39)40)22-44-14-7-17-46-31-30(32(44)45)28(24-8-3-1-4-9-24)21-29(41-31)43-15-10-27(11-16-43)42-12-5-2-6-13-42/h1,3-4,8-9,18-21,27H,2,5-7,10-17,22H2
• InChIKey: QPTDDZXEMKTNMV-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	7.67
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-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 22179357) is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

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

The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is O=C1c2c(-c3ccccc3)cc(N3CCC(N4CCCCC4)CC3)nc2OCCCN1Cc1cc(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-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The InChIKey is QPTDDZXEMKTNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N4O2/c35-33(36,37)25-18-23(19-26(20-25)34(38,39)40)22-44-14-7-17-46-31-30(32(44)45)28(24-8-3-1-4-9-24)21-29(41-31)43-15-10-27(11-16-43)42-12-5-2-6-13-42/h1,3-4,8-9,18-21,27H,2,5-7,10-17,22H2.

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

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 646.68 g/mol, XLogP of 7.67, 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-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 22179357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).