N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide

C93H108Cl3F4N15O14 — CID 160524504

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCC1CC2(NC(=O)c3ccnn3C)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.CCn1nc(C)cc1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(C)C2.Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4cn5ccccc5n4)(CC2)CC3O)cc1F.Cc1oncc1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(C)C2
InChIInChI=1S/C25H27FN4O4.C24H30ClFN4O3.C22H26ClFN4O3.C22H25ClFN3O4/c1-16-5-6-17(12-18(16)26)34-15-22(32)28-25-9-7-24(8-10-25,13-20(25)31)29-23(33)19-14-30-11-3-2-4-21(30)27-19;1-4-30-20(11-16(3)29-30)22(32)28-23-7-9-24(10-8-23,15(2)13-23)27-21(31)14-33-17-5-6-18(25)19(26)12-17;1-14-12-21(27-20(30)18-5-10-25-28(18)2)6-8-22(14,9-7-21)26-19(29)13-31-15-3-4-16(23)17(24)11-15;1-13-10-21(27-20(29)16-11-25-31-14(16)2)5-7-22(13,8-6-21)26-19(28)12-30-15-3-4-17(23)18(24)9-15/h2-6,11-12,14,20,31H,7-10,13,15H2,1H3,(H,28,32)(H,29,33);5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H,27,31)(H,28,32);3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,26,29)(H,27,30);3-4,9,11,13H,5-8,10,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyQUSDNKKUZHAMAG-UHFFFAOYSA-N
MW1842.33 g/mol
LogP13.56
Rot. Bonds25

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 160524504) has the molecular formula C93H108Cl3F4N15O14 and a molecular weight of 1842.33 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID160524504
Molecular FormulaC93H108Cl3F4N15O14
Molecular Weight1842.33 g/mol
Exact Mass1839.72
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCC1CC2(NC(=O)c3ccnn3C)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.CCn1nc(C)cc1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(C)C2.Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4cn5ccccc5n4)(CC2)CC3O)cc1F.Cc1oncc1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(C)C2
InChIInChI=1S/C25H27FN4O4.C24H30ClFN4O3.C22H26ClFN4O3.C22H25ClFN3O4/c1-16-5-6-17(12-18(16)26)34-15-22(32)28-25-9-7-24(8-10-25,13-20(25)31)29-23(33)19-14-30-11-3-2-4-21(30)27-19;1-4-30-20(11-16(3)29-30)22(32)28-23-7-9-24(10-8-23,15(2)13-23)27-21(31)14-33-17-5-6-18(25)19(26)12-17;1-14-12-21(27-20(30)18-5-10-25-28(18)2)6-8-22(14,9-7-21)26-19(29)13-31-15-3-4-16(23)17(24)11-15;1-13-10-21(27-20(29)16-11-25-31-14(16)2)5-7-22(13,8-6-21)26-19(28)12-30-15-3-4-17(23)18(24)9-15/h2-6,11-12,14,20,31H,7-10,13,15H2,1H3,(H,28,32)(H,29,33);5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H,27,31)(H,28,32);3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,26,29)(H,27,30);3-4,9,11,13H,5-8,10,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyQUSDNKKUZHAMAG-UHFFFAOYSA-N
XLogP13.56
TPSA368.92 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001842.33
LogP ≤ 513.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 160524504) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide is CC1CC2(NC(=O)c3ccnn3C)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.CCn1nc(C)cc1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(C)C2.Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4cn5ccccc5n4)(CC2)CC3O)cc1F.Cc1oncc1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(C)C2.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is QUSDNKKUZHAMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4.C24H30ClFN4O3.C22H26ClFN4O3.C22H25ClFN3O4/c1-16-5-6-17(12-18(16)26)34-15-22(32)28-25-9-7-24(8-10-25,13-20(25)31)29-23(33)19-14-30-11-3-2-4-21(30)27-19;1-4-30-20(11-16(3)29-30)22(32)28-23-7-9-24(10-8-23,15(2)13-23)27-21(31)14-33-17-5-6-18(25)19(26)12-17;1-14-12-21(27-20(30)18-5-10-25-28(18)2)6-8-22(14,9-7-21)26-19(29)13-31-15-3-4-16(23)17(24)11-15;1-13-10-21(27-20(29)16-11-25-31-14(16)2)5-7-22(13,8-6-21)26-19(28)12-30-15-3-4-17(23)18(24)9-15/h2-6,11-12,14,20,31H,7-10,13,15H2,1H3,(H,28,32)(H,29,33);5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H,27,31)(H,28,32);3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,26,29)(H,27,30);3-4,9,11,13H,5-8,10,12H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 1842.33 g/mol, XLogP of 13.56, 25 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-ethyl-5-methylpyrazole-3-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methyl-1,2-oxazole-4-carboxamide;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-2-methylpyrazole-3-carboxamide;N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 160524504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).