(R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol

C24H23ClFN3O — CID 24899779

IUPAC(R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol
SMILESO[C@@H](c1ccc(-c2cc(Cl)ccc2F)cc1)C1CC2CCC(C1)N2c1ncccn1
InChIInChI=1S/C24H23ClFN3O/c25-18-6-9-22(26)21(14-18)15-2-4-16(5-3-15)23(30)17-12-19-7-8-20(13-17)29(19)24-27-10-1-11-28-24/h1-6,9-11,14,17,19-20,23,30H,7-8,12-13H2/t17?,19?,20?,23-/m0/s1
InChIKeyBWTAFCYDOIEGBL-GBKVZBAFSA-N
MW423.92 g/mol
LogP5.42
Rot. Bonds4

About (R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol

(R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol (PubChem CID 24899779) has the molecular formula C24H23ClFN3O and a molecular weight of 423.92 g/mol. Its IUPAC name is (R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol.

Molecular Properties

Compound Name(R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol
PubChem CID24899779
Molecular FormulaC24H23ClFN3O
Molecular Weight423.92 g/mol
Exact Mass423.15
IUPAC Name(R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol
SMILESO[C@@H](c1ccc(-c2cc(Cl)ccc2F)cc1)C1CC2CCC(C1)N2c1ncccn1
InChIInChI=1S/C24H23ClFN3O/c25-18-6-9-22(26)21(14-18)15-2-4-16(5-3-15)23(30)17-12-19-7-8-20(13-17)29(19)24-27-10-1-11-28-24/h1-6,9-11,14,17,19-20,23,30H,7-8,12-13H2/t17?,19?,20?,23-/m0/s1
InChIKeyBWTAFCYDOIEGBL-GBKVZBAFSA-N
XLogP5.42
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol?
The IUPAC name of (R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol (CID 24899779) is (R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol.
What is the SMILES notation for (R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol?
The canonical SMILES for (R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol is O[C@@H](c1ccc(-c2cc(Cl)ccc2F)cc1)C1CC2CCC(C1)N2c1ncccn1.
What is the InChIKey of (R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol?
The InChIKey is BWTAFCYDOIEGBL-GBKVZBAFSA-N. The full InChI is InChI=1S/C24H23ClFN3O/c25-18-6-9-22(26)21(14-18)15-2-4-16(5-3-15)23(30)17-12-19-7-8-20(13-17)29(19)24-27-10-1-11-28-24/h1-6,9-11,14,17,19-20,23,30H,7-8,12-13H2/t17?,19?,20?,23-/m0/s1.
What are the key properties of (R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol?
(R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol has a molecular weight of 423.92 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-(5-chloro-2-fluorophenyl)phenyl]-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)methanol is sourced from PubChem (CID 24899779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).