[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone

C27H28F3N3O3 — CID 90901828

About [(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone

[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone (PubChem CID 90901828) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is [(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone
• PubChem CID: 90901828
• Molecular Formula: C27H28F3N3O3
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.21
• IUPAC Name: [(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(Cn2c(O)ccc2O)cc1
• InChI: InChI=1S/C27H28F3N3O3/c28-21-13-23(30)22(29)11-17(21)12-24(31)18-9-19-5-6-20(10-18)33(19)27(36)16-3-1-15(2-4-16)14-32-25(34)7-8-26(32)35/h1-4,7-8,11,13,18-20,24,34-35H,5-6,9-10,12,14,31H2/t18?,19-,20+,24-/m1/s1
• InChIKey: PGERQBNSJKCHCG-JLVXQPSGSA-N
• XLogP: 4.32
• TPSA: 91.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone (CID 90901828) is [(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone.

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

The canonical SMILES for [(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(Cn2c(O)ccc2O)cc1.

What is the InChIKey of [(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone?

The InChIKey is PGERQBNSJKCHCG-JLVXQPSGSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c28-21-13-23(30)22(29)11-17(21)12-24(31)18-9-19-5-6-20(10-18)33(19)27(36)16-3-1-15(2-4-16)14-32-25(34)7-8-26(32)35/h1-4,7-8,11,13,18-20,24,34-35H,5-6,9-10,12,14,31H2/t18?,19-,20+,24-/m1/s1.

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

[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone has a molecular weight of 499.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 90901828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).