N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide

C23H32ClFN4O3 — CID 142586222

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide
SMILESCCC1CNC(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)CN1
InChIInChI=1S/C23H32ClFN4O3/c1-2-15-12-27-19(13-26-15)21(31)29-23-8-5-22(6-9-23,7-10-23)28-20(30)14-32-16-3-4-17(24)18(25)11-16/h3-4,11,15,19,26-27H,2,5-10,12-14H2,1H3,(H,28,30)(H,29,31)
InChIKeyPRNPIDOOMUKBNB-UHFFFAOYSA-N
MW466.99 g/mol
LogP2.28
Rot. Bonds7

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide (PubChem CID 142586222) has the molecular formula C23H32ClFN4O3 and a molecular weight of 466.99 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide
PubChem CID142586222
Molecular FormulaC23H32ClFN4O3
Molecular Weight466.99 g/mol
Exact Mass466.21
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide
SMILESCCC1CNC(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)CN1
InChIInChI=1S/C23H32ClFN4O3/c1-2-15-12-27-19(13-26-15)21(31)29-23-8-5-22(6-9-23,7-10-23)28-20(30)14-32-16-3-4-17(24)18(25)11-16/h3-4,11,15,19,26-27H,2,5-10,12-14H2,1H3,(H,28,30)(H,29,31)
InChIKeyPRNPIDOOMUKBNB-UHFFFAOYSA-N
XLogP2.28
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-fluoropiperidine-2-carboxamide
CID 138626964
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-5-propylpiperidine-3-carboxamide
CID 142586404
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,5-oxadiazolidine-3-carboxamide
CID 138627006
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide
CID 138627046
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(hydroxymethyl)piperidine-4-carboxamide
CID 138626710
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 142586654
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-[(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-[(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-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide
CID 142586348
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide
CID 151006810

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide (CID 142586222) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide is CCC1CNC(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)CN1.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide?
The InChIKey is PRNPIDOOMUKBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFN4O3/c1-2-15-12-27-19(13-26-15)21(31)29-23-8-5-22(6-9-23,7-10-23)28-20(30)14-32-16-3-4-17(24)18(25)11-16/h3-4,11,15,19,26-27H,2,5-10,12-14H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide has a molecular weight of 466.99 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide is sourced from PubChem (CID 142586222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).