N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide

C24H24Cl2F2N2O4 — CID 142585679

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@@H](O)C2
InChIInChI=1S/C24H24Cl2F2N2O4/c25-16-3-1-14(9-18(16)27)10-21(32)29-23-5-7-24(8-6-23,20(31)12-23)30-22(33)13-34-15-2-4-17(26)19(28)11-15/h1-4,9,11,20,31H,5-8,10,12-13H2,(H,29,32)(H,30,33)/t20-,23?,24?/m0/s1
InChIKeyBPNFDMBMXNWYQR-XOYNAWAESA-N
MW513.37 g/mol
LogP3.94
Rot. Bonds7

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

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide (PubChem CID 142585679) has the molecular formula C24H24Cl2F2N2O4 and a molecular weight of 513.37 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
PubChem CID142585679
Molecular FormulaC24H24Cl2F2N2O4
Molecular Weight513.37 g/mol
Exact Mass512.11
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@@H](O)C2
InChIInChI=1S/C24H24Cl2F2N2O4/c25-16-3-1-14(9-18(16)27)10-21(32)29-23-5-7-24(8-6-23,20(31)12-23)30-22(33)13-34-15-2-4-17(26)19(28)11-15/h1-4,9,11,20,31H,5-8,10,12-13H2,(H,29,32)(H,30,33)/t20-,23?,24?/m0/s1
InChIKeyBPNFDMBMXNWYQR-XOYNAWAESA-N
XLogP3.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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
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
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-[3-fluoro-4-(trifluoromethoxy)phenoxy]acetamide
CID 142585670
2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[[2-(3-ethyl-5-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 163204062
2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 155092923
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-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699002

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide?
The IUPAC name of 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) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide.
What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide is O=C(Cc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@@H](O)C2.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide?
The InChIKey is BPNFDMBMXNWYQR-XOYNAWAESA-N. The full InChI is InChI=1S/C24H24Cl2F2N2O4/c25-16-3-1-14(9-18(16)27)10-21(32)29-23-5-7-24(8-6-23,20(31)12-23)30-22(33)13-34-15-2-4-17(26)19(28)11-15/h1-4,9,11,20,31H,5-8,10,12-13H2,(H,29,32)(H,30,33)/t20-,23?,24?/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide has a molecular weight of 513.37 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide is sourced from PubChem (CID 142585679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).