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

C25H29ClFN3O3 — CID 158023637

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1ccnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3C)c1
InChIInChI=1S/C25H29ClFN3O3/c1-16-5-10-28-18(11-16)14-29-23(32)25-8-6-24(7-9-25,13-17(25)2)30-22(31)15-33-19-3-4-20(26)21(27)12-19/h3-5,10-12,17H,6-9,13-15H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyYKYSGPVNDLRQRJ-UHFFFAOYSA-N
MW473.98 g/mol
LogP4.33
Rot. Bonds7

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

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 158023637) 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-[(4-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-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID158023637
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1ccnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3C)c1
InChIInChI=1S/C25H29ClFN3O3/c1-16-5-10-28-18(11-16)14-29-23(32)25-8-6-24(7-9-25,13-17(25)2)30-22(31)15-33-19-3-4-20(26)21(27)12-19/h3-5,10-12,17H,6-9,13-15H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyYKYSGPVNDLRQRJ-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-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
CID 11698697
Adamantane ether 21
CID 23646491
N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-[2-(4-fluorophenoxy)ethyl]piperidine-4-carboxamide
CID 46943778
1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 46948116
(3R)-3-[[(2R)-2-[[2-(4-chloro-2-fluorophenoxy)-2-methylpropanoyl]amino]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455561
(3R)-3-[[(2R)-2-[[2-(4-chloro-2-fluorophenoxy)acetyl]amino]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455565
N-[1-[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]ethyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethylamino)phenyl]acetamide
CID 10143217
N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
CID 10288488
2-(4-chlorophenoxy)-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58921039
N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
CID 69145750
N-[3-(4-chlorophenyl)-2-pyridin-2-ylbutyl]-2-(4-fluorophenoxy)-2-methylpropanamide
CID 69147345
1-(4-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-(3-fluoro-2-pyridinyl)butan-2-yl]cyclohexane-1-carboxamide
CID 69206433

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(4-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-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 158023637) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(4-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-[(4-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-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide is Cc1ccnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3C)c1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is YKYSGPVNDLRQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-16-5-10-28-18(11-16)14-29-23(32)25-8-6-24(7-9-25,13-17(25)2)30-22(31)15-33-19-3-4-20(26)21(27)12-19/h3-5,10-12,17H,6-9,13-15H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(4-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-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 158023637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).