(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one

C27H32F6N2O2S — CID 143245402

About (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one

(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one (PubChem CID 143245402) has the molecular formula C27H32F6N2O2S and a molecular weight of 562.62 g/mol. Its IUPAC name is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one.

Molecular Properties

• Compound Name: (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one
• PubChem CID: 143245402
• Molecular Formula: C27H32F6N2O2S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.21
• IUPAC Name: (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one
• SMILES: C=C(/C=C\C=C/C)[C@]1(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@]2(CSC)CN1CC(=O)N2
• InChI: InChI=1S/C27H32F6N2O2S/c1-5-6-7-8-18(2)25(10-9-24(17-38-4)15-35(25)14-23(36)34-24)16-37-19(3)20-11-21(26(28,29)30)13-22(12-20)27(31,32)33/h5-8,11-13,19H,2,9-10,14-17H2,1,3-4H3,(H,34,36)/b6-5-,8-7-/t19-,24-,25-/m1/s1
• InChIKey: FOZDERNRRBLUBY-ALFRBUBWSA-N
• XLogP: 6.56
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one?

The IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one (CID 143245402) is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one.

What is the SMILES notation for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one?

The canonical SMILES for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one is C=C(/C=C\C=C/C)[C@]1(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@]2(CSC)CN1CC(=O)N2.

What is the InChIKey of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one?

The InChIKey is FOZDERNRRBLUBY-ALFRBUBWSA-N. The full InChI is InChI=1S/C27H32F6N2O2S/c1-5-6-7-8-18(2)25(10-9-24(17-38-4)15-35(25)14-23(36)34-24)16-37-19(3)20-11-21(26(28,29)30)13-22(12-20)27(31,32)33/h5-8,11-13,19H,2,9-10,14-17H2,1,3-4H3,(H,34,36)/b6-5-,8-7-/t19-,24-,25-/m1/s1.

What are the key properties of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one?

(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one has a molecular weight of 562.62 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-(methylsulfanylmethyl)-1,4-diazabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 143245402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).