4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile

C28H26FN3O — CID 135339425

IUPAC4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C28H26FN3O/c1-17-2-4-18(5-3-17)25-11-8-20(12-26(25)19-6-7-21(16-30)27(29)13-19)28(33)32-23-9-10-24(32)15-22(31)14-23/h2-8,11-13,22-24H,9-10,14-15,31H2,1H3/t22?,23-,24+
InChIKeyVHPBICIDIRNFIJ-CWAQXLGLSA-N
MW439.53 g/mol
LogP5.43
Rot. Bonds3

About 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile

4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339425) has the molecular formula C28H26FN3O and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
PubChem CID135339425
Molecular FormulaC28H26FN3O
Molecular Weight439.53 g/mol
Exact Mass439.21
IUPAC Name4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C28H26FN3O/c1-17-2-4-18(5-3-17)25-11-8-20(12-26(25)19-6-7-21(16-30)27(29)13-19)28(33)32-23-9-10-24(32)15-22(31)14-23/h2-8,11-13,22-24H,9-10,14-15,31H2,1H3/t22?,23-,24+
InChIKeyVHPBICIDIRNFIJ-CWAQXLGLSA-N
XLogP5.43
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile (CID 135339425) is 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile is Cc1ccc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The InChIKey is VHPBICIDIRNFIJ-CWAQXLGLSA-N. The full InChI is InChI=1S/C28H26FN3O/c1-17-2-4-18(5-3-17)25-11-8-20(12-26(25)19-6-7-21(16-30)27(29)13-19)28(33)32-23-9-10-24(32)15-22(31)14-23/h2-8,11-13,22-24H,9-10,14-15,31H2,1H3/t22?,23-,24+.
What are the key properties of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile?
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile has a molecular weight of 439.53 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).