(3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C27H26ClN3O2 — CID 11317947

IUPAC(3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C27H26ClN3O2/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)/t25-/m0/s1
InChIKeyXFROVVIARHESOQ-VWLOTQADSA-N
MW459.98 g/mol
LogP5.54
Rot. Bonds5

About (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11317947) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11317947
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name(3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C27H26ClN3O2/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)/t25-/m0/s1
InChIKeyXFROVVIARHESOQ-VWLOTQADSA-N
XLogP5.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Related Compounds

Tak-220
CID 5275766
4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
CID 142580447
N-(4-chlorophenyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449405
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145963786
3-chloro-N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964991
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-3-methylbenzamide
CID 145971330
3-chloro-N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145974504
N-(2-benzoyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-3-chlorobenzamide
CID 145978556
(2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide
CID 164617677
2-chloro-N-[4-(piperidin-1-ylcarbonyl)phenyl]benzamide
CID 887708
3-Chloro-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-phenyl]-benzamide
CID 10548464
2-Chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-benzamide
CID 10601045

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11317947) is (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(Nc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1)c1cccc(Cl)c1.
What is the InChIKey of (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is XFROVVIARHESOQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26ClN3O2/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)/t25-/m0/s1.
What are the key properties of (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11317947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).