N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide

C23H22ClF4N3O4 — CID 142586159

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)c3ccc(OC(F)(F)F)nc3)(CC1)CC2
InChIInChI=1S/C23H22ClF4N3O4/c24-16-3-2-15(11-17(16)25)34-13-18(32)30-21-5-8-22(9-6-21,10-7-21)31-20(33)14-1-4-19(29-12-14)35-23(26,27)28/h1-4,11-12H,5-10,13H2,(H,30,32)(H,31,33)
InChIKeySJDQKZXKSSMCQO-UHFFFAOYSA-N
MW515.89 g/mol
LogP4.54
Rot. Bonds7

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide (PubChem CID 142586159) has the molecular formula C23H22ClF4N3O4 and a molecular weight of 515.89 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide
PubChem CID142586159
Molecular FormulaC23H22ClF4N3O4
Molecular Weight515.89 g/mol
Exact Mass515.12
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)c3ccc(OC(F)(F)F)nc3)(CC1)CC2
InChIInChI=1S/C23H22ClF4N3O4/c24-16-3-2-15(11-17(16)25)34-13-18(32)30-21-5-8-22(9-6-21,10-7-21)31-20(33)14-1-4-19(29-12-14)35-23(26,27)28/h1-4,11-12H,5-10,13H2,(H,30,32)(H,31,33)
InChIKeySJDQKZXKSSMCQO-UHFFFAOYSA-N
XLogP4.54
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide
CID 151006810
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide
CID 138627058
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]acetamide
CID 142585670
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide
CID 150469995
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide
CID 142586045
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 155264573
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
CID 158128750
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3,4-dichlorophenyl)-2-oxoethyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610373
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 155092860
tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 155285835

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide (CID 142586159) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)c3ccc(OC(F)(F)F)nc3)(CC1)CC2.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide?
The InChIKey is SJDQKZXKSSMCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N3O4/c24-16-3-2-15(11-17(16)25)34-13-18(32)30-21-5-8-22(9-6-21,10-7-21)31-20(33)14-1-4-19(29-12-14)35-23(26,27)28/h1-4,11-12H,5-10,13H2,(H,30,32)(H,31,33).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide has a molecular weight of 515.89 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 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]-6-(trifluoromethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 142586159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).