1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid

C25H31FN2O2 — CID 90386085

IUPAC1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid
SMILESCCC(CC)(c1ccc(-c2ccc(F)cc2)cc1)N(C(=O)O)C1CN2CCC1CC2
InChIInChI=1S/C25H31FN2O2/c1-3-25(4-2,28(24(29)30)23-17-27-15-13-20(23)14-16-27)21-9-5-18(6-10-21)19-7-11-22(26)12-8-19/h5-12,20,23H,3-4,13-17H2,1-2H3,(H,29,30)
InChIKeyPXLWMMXSELVIQM-UHFFFAOYSA-N
MW410.53 g/mol
LogP5.58
Rot. Bonds6

About 1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid

1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid (PubChem CID 90386085) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid
PubChem CID90386085
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid
SMILESCCC(CC)(c1ccc(-c2ccc(F)cc2)cc1)N(C(=O)O)C1CN2CCC1CC2
InChIInChI=1S/C25H31FN2O2/c1-3-25(4-2,28(24(29)30)23-17-27-15-13-20(23)14-16-27)21-9-5-18(6-10-21)19-7-11-22(26)12-8-19/h5-12,20,23H,3-4,13-17H2,1-2H3,(H,29,30)
InChIKeyPXLWMMXSELVIQM-UHFFFAOYSA-N
XLogP5.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid (CID 90386085) is 1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid is CCC(CC)(c1ccc(-c2ccc(F)cc2)cc1)N(C(=O)O)C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid?
The InChIKey is PXLWMMXSELVIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-3-25(4-2,28(24(29)30)23-17-27-15-13-20(23)14-16-27)21-9-5-18(6-10-21)19-7-11-22(26)12-8-19/h5-12,20,23H,3-4,13-17H2,1-2H3,(H,29,30).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid?
1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid has a molecular weight of 410.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid is sourced from PubChem (CID 90386085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).