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

C28H24F3N3O — CID 155883762

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1F
InChIInChI=1S/C28H24F3N3O/c1-15-2-8-23(27(31)26(15)30)22-9-5-17(10-24(22)16-3-4-18(14-32)25(29)11-16)28(35)34-20-6-7-21(34)13-19(33)12-20/h2-5,8-11,19-21H,6-7,12-13,33H2,1H3
InChIKeyIYUHFEUBRZBWCV-UHFFFAOYSA-N
MW475.51 g/mol
LogP5.71
Rot. Bonds3

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile (PubChem CID 155883762) has the molecular formula C28H24F3N3O and a molecular weight of 475.51 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
PubChem CID155883762
Molecular FormulaC28H24F3N3O
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1F
InChIInChI=1S/C28H24F3N3O/c1-15-2-8-23(27(31)26(15)30)22-9-5-17(10-24(22)16-3-4-18(14-32)25(29)11-16)28(35)34-20-6-7-21(34)13-19(33)12-20/h2-5,8-11,19-21H,6-7,12-13,33H2,1H3
InChIKeyIYUHFEUBRZBWCV-UHFFFAOYSA-N
XLogP5.71
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
4-[(R)-(S)-8-Aza-bicyclo[3.2.1]oct-(3Z)-ylidene-phenyl-methyl]-N,N-diethyl-benzamide
CID 9820950
N-ethyl-4-((8-phenethyl-8-azabicyclo(3.2.1)oct-3-ylidene)phenylmethyl)benzamide
CID 10225885
3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 11249888
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzonitrile
CID 25218017
N-(1-(1-phenylethyl)piperidin-4-yl)-2-naphthamide
CID 44426508
N-(1-(4-phenylbutyl)piperidin-4-yl)-2-naphthamide
CID 44426510
N-(piperidin-4-yl)-N-propyl-2-naphthamide
CID 45487772
N-ethyl-4-[phenyl-[(1S,5R)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
CID 9889993
N-Methyl-4-[(8-phenethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-phenyl-methyl]-benzamide
CID 44307330
N-[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide
CID 162645822

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile (CID 155883762) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile is Cc1ccc(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1F.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The InChIKey is IYUHFEUBRZBWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O/c1-15-2-8-23(27(31)26(15)30)22-9-5-17(10-24(22)16-3-4-18(14-32)25(29)11-16)28(35)34-20-6-7-21(34)13-19(33)12-20/h2-5,8-11,19-21H,6-7,12-13,33H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile has a molecular weight of 475.51 g/mol, XLogP of 5.71, 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-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 155883762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).