N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride

C27H27ClFN3O2 — CID 72958863

IUPACN-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(-c2ccc(NC(=O)C3CN4CCC3CC4)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/C27H26FN3O2.ClH/c28-22-3-1-2-21(16-22)26(32)29-23-8-4-18(5-9-23)19-6-10-24(11-7-19)30-27(33)25-17-31-14-12-20(25)13-15-31;/h1-11,16,20,25H,12-15,17H2,(H,29,32)(H,30,33);1H
InChIKeyHEESHRNSWWNRQT-UHFFFAOYSA-N
MW479.98 g/mol
LogP5.45
Rot. Bonds5

About N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride

N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride (PubChem CID 72958863) has the molecular formula C27H27ClFN3O2 and a molecular weight of 479.98 g/mol. Its IUPAC name is N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
PubChem CID72958863
Molecular FormulaC27H27ClFN3O2
Molecular Weight479.98 g/mol
Exact Mass479.18
IUPAC NameN-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(-c2ccc(NC(=O)C3CN4CCC3CC4)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/C27H26FN3O2.ClH/c28-22-3-1-2-21(16-22)26(32)29-23-8-4-18(5-9-23)19-6-10-24(11-7-19)30-27(33)25-17-31-14-12-20(25)13-15-31;/h1-11,16,20,25H,12-15,17H2,(H,29,32)(H,30,33);1H
InChIKeyHEESHRNSWWNRQT-UHFFFAOYSA-N
XLogP5.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride with MolForge

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Related Compounds

(3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11317947
(3R)-N-[4-(4-formamidophenyl)phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 142994358
N-[5-(3-fluorophenyl)furan-2-yl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10267641
(2S)-N-[4-[(3-fluorobenzoyl)amino]phenyl]oxolane-2-carboxamide
CID 37396645
(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
CID 11375684
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
CID 67326377
3-fluoro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2971545
N-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-fluorobenzamide
CID 4591992
3-fluoro-N-[4-(hydroxycarbamoyl)phenyl]benzamide
CID 90480202
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957194
1-(cyclopropanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 45236502

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride (CID 72958863) is N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(-c2ccc(NC(=O)C3CN4CCC3CC4)cc2)cc1)c1cccc(F)c1.
What is the InChIKey of N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride?
The InChIKey is HEESHRNSWWNRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2.ClH/c28-22-3-1-2-21(16-22)26(32)29-23-8-4-18(5-9-23)19-6-10-24(11-7-19)30-27(33)25-17-31-14-12-20(25)13-15-31;/h1-11,16,20,25H,12-15,17H2,(H,29,32)(H,30,33);1H.
What are the key properties of N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride?
N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride has a molecular weight of 479.98 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride is sourced from PubChem (CID 72958863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).