(1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane

C30H33F2NO — CID 11374627

IUPAC(1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@@H]1[C@@H](CCCOC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H](c1ccccc1)C2
InChIInChI=1S/C30H33F2NO/c1-33-26-17-18-29(33)27(28(20-26)21-6-3-2-4-7-21)8-5-19-34-30(22-9-13-24(31)14-10-22)23-11-15-25(32)16-12-23/h2-4,6-7,9-16,26-30H,5,8,17-20H2,1H3/t26-,27-,28+,29+/m0/s1
InChIKeyPTMRBOWLAYENDI-QUAHOIDUSA-N
MW461.60 g/mol
LogP7.12
Rot. Bonds8

About (1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane

(1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane (PubChem CID 11374627) has the molecular formula C30H33F2NO and a molecular weight of 461.60 g/mol. Its IUPAC name is (1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
PubChem CID11374627
Molecular FormulaC30H33F2NO
Molecular Weight461.60 g/mol
Exact Mass461.25
IUPAC Name(1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@@H]1[C@@H](CCCOC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H](c1ccccc1)C2
InChIInChI=1S/C30H33F2NO/c1-33-26-17-18-29(33)27(28(20-26)21-6-3-2-4-7-21)8-5-19-34-30(22-9-13-24(31)14-10-22)23-11-15-25(32)16-12-23/h2-4,6-7,9-16,26-30H,5,8,17-20H2,1H3/t26-,27-,28+,29+/m0/s1
InChIKeyPTMRBOWLAYENDI-QUAHOIDUSA-N
XLogP7.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane (CID 11374627) is (1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane is CN1[C@H]2CC[C@@H]1[C@@H](CCCOC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H](c1ccccc1)C2.
What is the InChIKey of (1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
The InChIKey is PTMRBOWLAYENDI-QUAHOIDUSA-N. The full InChI is InChI=1S/C30H33F2NO/c1-33-26-17-18-29(33)27(28(20-26)21-6-3-2-4-7-21)8-5-19-34-30(22-9-13-24(31)14-10-22)23-11-15-25(32)16-12-23/h2-4,6-7,9-16,26-30H,5,8,17-20H2,1H3/t26-,27-,28+,29+/m0/s1.
What are the key properties of (1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
(1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane has a molecular weight of 461.60 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-2-[3-[bis(4-fluorophenyl)methoxy]propyl]-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11374627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).