N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide

C21H21ClFN3O4 — CID 138627058

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NC23CC(C2)C(NC(=O)COc2ccc(Cl)c(F)c2)C3)cn1
InChIInChI=1S/C21H21ClFN3O4/c1-29-19-5-2-12(10-24-19)20(28)26-21-7-13(8-21)17(9-21)25-18(27)11-30-14-3-4-15(22)16(23)6-14/h2-6,10,13,17H,7-9,11H2,1H3,(H,25,27)(H,26,28)
InChIKeyDXIFBAYQODWKBY-UHFFFAOYSA-N
MW433.87 g/mol
LogP2.73
Rot. Bonds7

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide (PubChem CID 138627058) has the molecular formula C21H21ClFN3O4 and a molecular weight of 433.87 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide
PubChem CID138627058
Molecular FormulaC21H21ClFN3O4
Molecular Weight433.87 g/mol
Exact Mass433.12
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NC23CC(C2)C(NC(=O)COc2ccc(Cl)c(F)c2)C3)cn1
InChIInChI=1S/C21H21ClFN3O4/c1-29-19-5-2-12(10-24-19)20(28)26-21-7-13(8-21)17(9-21)25-18(27)11-30-14-3-4-15(22)16(23)6-14/h2-6,10,13,17H,7-9,11H2,1H3,(H,25,27)(H,26,28)
InChIKeyDXIFBAYQODWKBY-UHFFFAOYSA-N
XLogP2.73
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide with MolForge

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Related Compounds

2-(3-chloro-4-fluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 142585588
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide
CID 142586159
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-6-methoxypyridine-3-carboxamide
CID 155264448
7-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155260084
N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
CID 142585515
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605
N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide
CID 138626778
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012825
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012476
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide
CID 137491661
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-phenylpiperidine-2-carboxamide
CID 138626630

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide (CID 138627058) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide is COc1ccc(C(=O)NC23CC(C2)C(NC(=O)COc2ccc(Cl)c(F)c2)C3)cn1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide?
The InChIKey is DXIFBAYQODWKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4/c1-29-19-5-2-12(10-24-19)20(28)26-21-7-13(8-21)17(9-21)25-18(27)11-30-14-3-4-15(22)16(23)6-14/h2-6,10,13,17H,7-9,11H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide has a molecular weight of 433.87 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 138627058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).