2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

C24H24F4N2O5 — CID 142585841

IUPAC2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
SMILESO=C(COc1ccc(F)c(F)c1)NC12CCC(NC(=O)COc3ccc(F)c(F)c3)(CC1)[C@@H](O)C2
InChIInChI=1S/C24H24F4N2O5/c25-16-3-1-14(9-18(16)27)34-12-21(32)29-23-5-7-24(8-6-23,20(31)11-23)30-22(33)13-35-15-2-4-17(26)19(28)10-15/h1-4,9-10,20,31H,5-8,11-13H2,(H,29,32)(H,30,33)/t20-,23?,24?/m0/s1
InChIKeyNBJQWALVCRGSJP-XOYNAWAESA-N
MW496.46 g/mol
LogP2.75
Rot. Bonds8

About 2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 142585841) has the molecular formula C24H24F4N2O5 and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
PubChem CID142585841
Molecular FormulaC24H24F4N2O5
Molecular Weight496.46 g/mol
Exact Mass496.16
IUPAC Name2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
SMILESO=C(COc1ccc(F)c(F)c1)NC12CCC(NC(=O)COc3ccc(F)c(F)c3)(CC1)[C@@H](O)C2
InChIInChI=1S/C24H24F4N2O5/c25-16-3-1-14(9-18(16)27)34-12-21(32)29-23-5-7-24(8-6-23,20(31)11-23)30-22(33)13-35-15-2-4-17(26)19(28)10-15/h1-4,9-10,20,31H,5-8,11-13H2,(H,29,32)(H,30,33)/t20-,23?,24?/m0/s1
InChIKeyNBJQWALVCRGSJP-XOYNAWAESA-N
XLogP2.75
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
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
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-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
CID 155303010
[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285798
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-N-methylanilino)acetamide
CID 142585949
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
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-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 154698971

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?
The IUPAC name of 2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (CID 142585841) is 2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?
The canonical SMILES for 2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is O=C(COc1ccc(F)c(F)c1)NC12CCC(NC(=O)COc3ccc(F)c(F)c3)(CC1)[C@@H](O)C2.
What is the InChIKey of 2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?
The InChIKey is NBJQWALVCRGSJP-XOYNAWAESA-N. The full InChI is InChI=1S/C24H24F4N2O5/c25-16-3-1-14(9-18(16)27)34-12-21(32)29-23-5-7-24(8-6-23,20(31)11-23)30-22(33)13-35-15-2-4-17(26)19(28)10-15/h1-4,9-10,20,31H,5-8,11-13H2,(H,29,32)(H,30,33)/t20-,23?,24?/m0/s1.
What are the key properties of 2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 496.46 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 142585841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).