(1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane

C29H31F2N — CID 100996687

IUPAC(1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane
SMILESFc1ccc([C@@H]2[C@H]3CC[C@@H](C[C@H]2c2ccc(F)cc2)N3CCCCc2ccccc2)cc1
InChIInChI=1S/C29H31F2N/c30-24-13-9-22(10-14-24)27-20-26-17-18-28(29(27)23-11-15-25(31)16-12-23)32(26)19-5-4-8-21-6-2-1-3-7-21/h1-3,6-7,9-16,26-29H,4-5,8,17-20H2/t26-,27-,28+,29-/m0/s1
InChIKeyHHGRRWHYCCTJGT-FKWFRFQNSA-N
MW431.57 g/mol
LogP7.09
Rot. Bonds7

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

(1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane (PubChem CID 100996687) has the molecular formula C29H31F2N and a molecular weight of 431.57 g/mol. Its IUPAC name is (1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane
PubChem CID100996687
Molecular FormulaC29H31F2N
Molecular Weight431.57 g/mol
Exact Mass431.24
IUPAC Name(1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane
SMILESFc1ccc([C@@H]2[C@H]3CC[C@@H](C[C@H]2c2ccc(F)cc2)N3CCCCc2ccccc2)cc1
InChIInChI=1S/C29H31F2N/c30-24-13-9-22(10-14-24)27-20-26-17-18-28(29(27)23-11-15-25(31)16-12-23)32(26)19-5-4-8-21-6-2-1-3-7-21/h1-3,6-7,9-16,26-29H,4-5,8,17-20H2/t26-,27-,28+,29-/m0/s1
InChIKeyHHGRRWHYCCTJGT-FKWFRFQNSA-N
XLogP7.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane (CID 100996687) is (1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane is Fc1ccc([C@@H]2[C@H]3CC[C@@H](C[C@H]2c2ccc(F)cc2)N3CCCCc2ccccc2)cc1.
What is the InChIKey of (1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is HHGRRWHYCCTJGT-FKWFRFQNSA-N. The full InChI is InChI=1S/C29H31F2N/c30-24-13-9-22(10-14-24)27-20-26-17-18-28(29(27)23-11-15-25(31)16-12-23)32(26)19-5-4-8-21-6-2-1-3-7-21/h1-3,6-7,9-16,26-29H,4-5,8,17-20H2/t26-,27-,28+,29-/m0/s1.
What are the key properties of (1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane?
(1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 431.57 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 100996687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).