[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid

C18H21F3N2O5 — CID 155285798

IUPAC[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESO=C(O)NC12CCC(NC(=O)COc3ccc(F)c(C(F)F)c3)(CC1)CC2O
InChIInChI=1S/C18H21F3N2O5/c19-12-2-1-10(7-11(12)15(20)21)28-9-14(25)22-17-3-5-18(6-4-17,13(24)8-17)23-16(26)27/h1-2,7,13,15,23-24H,3-6,8-9H2,(H,22,25)(H,26,27)
InChIKeyXYKBRSUUDJJDRC-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.34
Rot. Bonds6

About [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid

[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid (PubChem CID 155285798) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid.

Molecular Properties

Compound Name[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
PubChem CID155285798
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Name[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESO=C(O)NC12CCC(NC(=O)COc3ccc(F)c(C(F)F)c3)(CC1)CC2O
InChIInChI=1S/C18H21F3N2O5/c19-12-2-1-10(7-11(12)15(20)21)28-9-14(25)22-17-3-5-18(6-4-17,13(24)8-17)23-16(26)27/h1-2,7,13,15,23-24H,3-6,8-9H2,(H,22,25)(H,26,27)
InChIKeyXYKBRSUUDJJDRC-UHFFFAOYSA-N
XLogP2.34
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide
CID 159624753
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-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
CID 155303010
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
[2-hydroxy-4-[[2-[3-(methoxymethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285852
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-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 154698971
N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 142585625
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
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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
The IUPAC name of [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid (CID 155285798) is [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid.
What is the SMILES notation for [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
The canonical SMILES for [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid is O=C(O)NC12CCC(NC(=O)COc3ccc(F)c(C(F)F)c3)(CC1)CC2O.
What is the InChIKey of [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
The InChIKey is XYKBRSUUDJJDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5/c19-12-2-1-10(7-11(12)15(20)21)28-9-14(25)22-17-3-5-18(6-4-17,13(24)8-17)23-16(26)27/h1-2,7,13,15,23-24H,3-6,8-9H2,(H,22,25)(H,26,27).
What are the key properties of [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid has a molecular weight of 402.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid is sourced from PubChem (CID 155285798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).