2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

C25H25F5N2O5 — CID 142585918

IUPAC2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
SMILESO=C(COc1ccc(F)cc1)NC12CCC(NC(=O)COc3ccc(F)c(C(F)(F)F)c3)(CC1)[C@@H](O)C2
InChIInChI=1S/C25H25F5N2O5/c26-15-1-3-16(4-2-15)36-13-21(34)31-23-7-9-24(10-8-23,20(33)12-23)32-22(35)14-37-17-5-6-19(27)18(11-17)25(28,29)30/h1-6,11,20,33H,7-10,12-14H2,(H,31,34)(H,32,35)/t20-,23?,24?/m0/s1
InChIKeyKQZCIZYWZUVQTO-XOYNAWAESA-N
MW528.47 g/mol
LogP3.49
Rot. Bonds8

About 2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 142585918) has the molecular formula C25H25F5N2O5 and a molecular weight of 528.47 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
PubChem CID142585918
Molecular FormulaC25H25F5N2O5
Molecular Weight528.47 g/mol
Exact Mass528.17
IUPAC Name2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
SMILESO=C(COc1ccc(F)cc1)NC12CCC(NC(=O)COc3ccc(F)c(C(F)(F)F)c3)(CC1)[C@@H](O)C2
InChIInChI=1S/C25H25F5N2O5/c26-15-1-3-16(4-2-15)36-13-21(34)31-23-7-9-24(10-8-23,20(33)12-23)32-22(35)14-37-17-5-6-19(27)18(11-17)25(28,29)30/h1-6,11,20,33H,7-10,12-14H2,(H,31,34)(H,32,35)/t20-,23?,24?/m0/s1
InChIKeyKQZCIZYWZUVQTO-XOYNAWAESA-N
XLogP3.49
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.47
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
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-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
CID 155303010
N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 154698971
[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285798
N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 154698959
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
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
2-(4-chlorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585937
9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 155775052
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-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 155092836

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (CID 142585918) is 2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is O=C(COc1ccc(F)cc1)NC12CCC(NC(=O)COc3ccc(F)c(C(F)(F)F)c3)(CC1)[C@@H](O)C2.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?
The InChIKey is KQZCIZYWZUVQTO-XOYNAWAESA-N. The full InChI is InChI=1S/C25H25F5N2O5/c26-15-1-3-16(4-2-15)36-13-21(34)31-23-7-9-24(10-8-23,20(33)12-23)32-22(35)14-37-17-5-6-19(27)18(11-17)25(28,29)30/h1-6,11,20,33H,7-10,12-14H2,(H,31,34)(H,32,35)/t20-,23?,24?/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?
2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 528.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 142585918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).