1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione

C26H35F3N2O3 — CID 58137526

About 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione

1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione (PubChem CID 58137526) has the molecular formula C26H35F3N2O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione
• PubChem CID: 58137526
• Molecular Formula: C26H35F3N2O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.26
• IUPAC Name: 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCC(=O)CC1CCC(O)CC1
• InChI: InChI=1S/C26H35F3N2O3/c27-22-14-24(29)23(28)12-16(22)13-25(30)17-10-18-3-4-19(11-17)31(18)26(34)8-7-21(33)9-15-1-5-20(32)6-2-15/h12,14-15,17-20,25,32H,1-11,13,30H2/t15?,17?,18-,19+,20?,25-/m1/s1
• InChIKey: RVBXUNQFSXVONB-XGSAWZOQSA-N
• XLogP: 4.03
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione?

The IUPAC name of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione (CID 58137526) is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione.

What is the SMILES notation for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione?

The canonical SMILES for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCC(=O)CC1CCC(O)CC1.

What is the InChIKey of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione?

The InChIKey is RVBXUNQFSXVONB-XGSAWZOQSA-N. The full InChI is InChI=1S/C26H35F3N2O3/c27-22-14-24(29)23(28)12-16(22)13-25(30)17-10-18-3-4-19(11-17)31(18)26(34)8-7-21(33)9-15-1-5-20(32)6-2-15/h12,14-15,17-20,25,32H,1-11,13,30H2/t15?,17?,18-,19+,20?,25-/m1/s1.

What are the key properties of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione?

1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione has a molecular weight of 480.57 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-hydroxycyclohexyl)pentane-1,4-dione is sourced from PubChem (CID 58137526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).