N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide

C17H18Cl2FN3O4 — CID 151818251

IUPACN-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide
SMILESO=C(CCl)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(=O)N2
InChIInChI=1S/C17H18Cl2FN3O4/c18-8-13(24)22-17-5-3-16(4-6-17,15(26)23-17)21-14(25)9-27-10-1-2-11(19)12(20)7-10/h1-2,7H,3-6,8-9H2,(H,21,25)(H,22,24)(H,23,26)
InChIKeySCBRUZAYCWTJBR-UHFFFAOYSA-N
MW418.25 g/mol
LogP1.47
Rot. Bonds6

About N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide

N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide (PubChem CID 151818251) has the molecular formula C17H18Cl2FN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide
PubChem CID151818251
Molecular FormulaC17H18Cl2FN3O4
Molecular Weight418.25 g/mol
Exact Mass417.07
IUPAC NameN-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide
SMILESO=C(CCl)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(=O)N2
InChIInChI=1S/C17H18Cl2FN3O4/c18-8-13(24)22-17-5-3-16(4-6-17,15(26)23-17)21-14(25)9-27-10-1-2-11(19)12(20)7-10/h1-2,7H,3-6,8-9H2,(H,21,25)(H,22,24)(H,23,26)
InChIKeySCBRUZAYCWTJBR-UHFFFAOYSA-N
XLogP1.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(hydroxymethyl)piperidine-4-carboxamide
CID 138626710
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 155285835
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(2-hydroxyethylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585886
2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 161080966
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The IUPAC name of N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide (CID 151818251) is N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide.
What is the SMILES notation for N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The canonical SMILES for N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide is O=C(CCl)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(=O)N2.
What is the InChIKey of N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The InChIKey is SCBRUZAYCWTJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN3O4/c18-8-13(24)22-17-5-3-16(4-6-17,15(26)23-17)21-14(25)9-27-10-1-2-11(19)12(20)7-10/h1-2,7H,3-6,8-9H2,(H,21,25)(H,22,24)(H,23,26).
What are the key properties of N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide?
N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide has a molecular weight of 418.25 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloroacetyl)amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(4-chloro-3-fluorophenoxy)acetamide is sourced from PubChem (CID 151818251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).