[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate

C30H27Cl2F2N3O6 — CID 166666355

IUPAC[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(OC(=O)c1cccnc1)C2
InChIInChI=1S/C30H27Cl2F2N3O6/c31-21-5-3-19(12-23(21)33)41-16-26(38)36-29-7-9-30(10-8-29,25(14-29)43-28(40)18-2-1-11-35-15-18)37-27(39)17-42-20-4-6-22(32)24(34)13-20/h1-6,11-13,15,25H,7-10,14,16-17H2,(H,36,38)(H,37,39)
InChIKeyDMDPFGQFDRKIHC-UHFFFAOYSA-N
MW634.46 g/mol
LogP5.04
Rot. Bonds10

About [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate

[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate (PubChem CID 166666355) has the molecular formula C30H27Cl2F2N3O6 and a molecular weight of 634.46 g/mol. Its IUPAC name is [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate
PubChem CID166666355
Molecular FormulaC30H27Cl2F2N3O6
Molecular Weight634.46 g/mol
Exact Mass633.12
IUPAC Name[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(OC(=O)c1cccnc1)C2
InChIInChI=1S/C30H27Cl2F2N3O6/c31-21-5-3-19(12-23(21)33)41-16-26(38)36-29-7-9-30(10-8-29,25(14-29)43-28(40)18-2-1-11-35-15-18)37-27(39)17-42-20-4-6-22(32)24(34)13-20/h1-6,11-13,15,25H,7-10,14,16-17H2,(H,36,38)(H,37,39)
InChIKeyDMDPFGQFDRKIHC-UHFFFAOYSA-N
XLogP5.04
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate with MolForge

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Related Compounds

[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate
CID 162349055
[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid
CID 170009395
[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate
CID 167550146
2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid
CID 166706767
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate
CID 155775559
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 176696305
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[2-hydroxyethyl(methyl)amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585760
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

Frequently Asked Questions

What is the IUPAC name of [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate?
The IUPAC name of [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate (CID 166666355) is [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate.
What is the SMILES notation for [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate?
The canonical SMILES for [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(OC(=O)c1cccnc1)C2.
What is the InChIKey of [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate?
The InChIKey is DMDPFGQFDRKIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2F2N3O6/c31-21-5-3-19(12-23(21)33)41-16-26(38)36-29-7-9-30(10-8-29,25(14-29)43-28(40)18-2-1-11-35-15-18)37-27(39)17-42-20-4-6-22(32)24(34)13-20/h1-6,11-13,15,25H,7-10,14,16-17H2,(H,36,38)(H,37,39).
What are the key properties of [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate?
[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate has a molecular weight of 634.46 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate is sourced from PubChem (CID 166666355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).