4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C30H33F7N2O6S — CID 167398188

IUPAC4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C30H33F7N2O6S/c1-30(29(42)43)9-7-18(8-10-30)45-23-13-19(22(44-2)14-21(23)32)27(40)39-26-16-4-3-15(11-16)25(26)28(41)38-17-5-6-20(31)24(12-17)46(33,34,35,36)37/h5-6,12-16,18,25-26H,3-4,7-11H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)
InChIKeyCDRWWKJURUZOFS-UHFFFAOYSA-N
MW682.66 g/mol
LogP7.83
Rot. Bonds9

About 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167398188) has the molecular formula C30H33F7N2O6S and a molecular weight of 682.66 g/mol. Its IUPAC name is 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID167398188
Molecular FormulaC30H33F7N2O6S
Molecular Weight682.66 g/mol
Exact Mass682.19
IUPAC Name4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C30H33F7N2O6S/c1-30(29(42)43)9-7-18(8-10-30)45-23-13-19(22(44-2)14-21(23)32)27(40)39-26-16-4-3-15(11-16)25(26)28(41)38-17-5-6-20(31)24(12-17)46(33,34,35,36)37/h5-6,12-16,18,25-26H,3-4,7-11H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)
InChIKeyCDRWWKJURUZOFS-UHFFFAOYSA-N
XLogP7.83
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.66
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 174072788
4-[5-[[(1S,2R,3S,4R)-3-(cyclobutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395400
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(1S)-1-(1-methylcyclopropyl)ethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398026
4-[5-[[3-[(2,2-dimethylcyclopentyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398510
4-[5-[[(1S,2R,3S,4R)-3-(dicyclopropylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 176550120
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(2-methoxy-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395729
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395266
4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398658
3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 163396143
4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167398757
(1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 163395875

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 167398188) is 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is CDRWWKJURUZOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F7N2O6S/c1-30(29(42)43)9-7-18(8-10-30)45-23-13-19(22(44-2)14-21(23)32)27(40)39-26-16-4-3-15(11-16)25(26)28(41)38-17-5-6-20(31)24(12-17)46(33,34,35,36)37/h5-6,12-16,18,25-26H,3-4,7-11H2,1-2H3,(H,38,41)(H,39,40)(H,42,43).
What are the key properties of 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 682.66 g/mol, XLogP of 7.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).