4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide

C23H31ClFN3O4 — CID 167012101

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCC3CCCCN3)(CC1)C(O)C2
InChIInChI=1S/C23H31ClFN3O4/c24-17-5-4-16(11-18(17)25)32-14-20(30)28-22-6-8-23(9-7-22,19(29)12-22)21(31)27-13-15-3-1-2-10-26-15/h4-5,11,15,19,26,29H,1-3,6-10,12-14H2,(H,27,31)(H,28,30)
InChIKeyKWYDXTMBHPZPRD-UHFFFAOYSA-N
MW467.97 g/mol
LogP2.30
Rot. Bonds7

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 167012101) has the molecular formula C23H31ClFN3O4 and a molecular weight of 467.97 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID167012101
Molecular FormulaC23H31ClFN3O4
Molecular Weight467.97 g/mol
Exact Mass467.20
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCC3CCCCN3)(CC1)C(O)C2
InChIInChI=1S/C23H31ClFN3O4/c24-17-5-4-16(11-18(17)25)32-14-20(30)28-22-6-8-23(9-7-22,19(29)12-22)21(31)27-13-15-3-1-2-10-26-15/h4-5,11,15,19,26,29H,1-3,6-10,12-14H2,(H,27,31)(H,28,30)
InChIKeyKWYDXTMBHPZPRD-UHFFFAOYSA-N
XLogP2.30
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.97
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 155092501
(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
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 167012540
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
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
[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-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142586448
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 155634440
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide
CID 138609652

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (CID 167012101) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCC3CCCCN3)(CC1)C(O)C2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is KWYDXTMBHPZPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN3O4/c24-17-5-4-16(11-18(17)25)32-14-20(30)28-22-6-8-23(9-7-22,19(29)12-22)21(31)27-13-15-3-1-2-10-26-15/h4-5,11,15,19,26,29H,1-3,6-10,12-14H2,(H,27,31)(H,28,30).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 467.97 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 167012101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).