4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile

C28H25F2N3O — CID 135339665

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C28H25F2N3O/c1-16-2-8-24(27(30)10-16)23-9-5-18(11-25(23)17-3-4-19(15-31)26(29)12-17)28(34)33-21-6-7-22(33)14-20(32)13-21/h2-5,8-12,20-22H,6-7,13-14,32H2,1H3
InChIKeyPBPJOVCPBOTZKW-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.57
Rot. Bonds3

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339665) has the molecular formula C28H25F2N3O and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
PubChem CID135339665
Molecular FormulaC28H25F2N3O
Molecular Weight457.52 g/mol
Exact Mass457.20
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C28H25F2N3O/c1-16-2-8-24(27(30)10-16)23-9-5-18(11-25(23)17-3-4-19(15-31)26(29)12-17)28(34)33-21-6-7-22(33)14-20(32)13-21/h2-5,8-12,20-22H,6-7,13-14,32H2,1H3
InChIKeyPBPJOVCPBOTZKW-UHFFFAOYSA-N
XLogP5.57
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile (CID 135339665) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile is Cc1ccc(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The InChIKey is PBPJOVCPBOTZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O/c1-16-2-8-24(27(30)10-16)23-9-5-18(11-25(23)17-3-4-19(15-31)26(29)12-17)28(34)33-21-6-7-22(33)14-20(32)13-21/h2-5,8-12,20-22H,6-7,13-14,32H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile has a molecular weight of 457.52 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).