4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide

C25H29ClFN3O3 — CID 158023638

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1ccc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3C)nc1
InChIInChI=1S/C25H29ClFN3O3/c1-16-3-4-18(28-13-16)14-29-23(32)25-9-7-24(8-10-25,12-17(25)2)30-22(31)15-33-19-5-6-20(26)21(27)11-19/h3-6,11,13,17H,7-10,12,14-15H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyIVBPTNYBVKTOEE-UHFFFAOYSA-N
MW473.98 g/mol
LogP4.33
Rot. Bonds7

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 158023638) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID158023638
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1ccc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3C)nc1
InChIInChI=1S/C25H29ClFN3O3/c1-16-3-4-18(28-13-16)14-29-23(32)25-9-7-24(8-10-25,12-17(25)2)30-22(31)15-33-19-5-6-20(26)21(27)11-19/h3-6,11,13,17H,7-10,12,14-15H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyIVBPTNYBVKTOEE-UHFFFAOYSA-N
XLogP4.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 159637387
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 155092501
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide
CID 159152853
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 142586043
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 158898317
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 161170512
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-3-carboxamide
CID 159120994
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide
CID 151006810
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 176696305
(2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 155092518
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 158023638) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide is Cc1ccc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3C)nc1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is IVBPTNYBVKTOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-16-3-4-18(28-13-16)14-29-23(32)25-9-7-24(8-10-25,12-17(25)2)30-22(31)15-33-19-5-6-20(26)21(27)11-19/h3-6,11,13,17H,7-10,12,14-15H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 473.98 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 158023638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).