4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid

C30H32F4N2O10S — CID 167398285

IUPAC4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)NC1C2CC(C(O)C2O)C1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C30H32F4N2O10S/c1-45-21-12-20(31)22(46-15-7-5-13(6-8-15)29(41)42)11-17(21)27(39)36-24-19-10-18(25(37)26(19)38)23(24)28(40)35-14-3-2-4-16(9-14)47(43,44)30(32,33)34/h2-4,9,11-13,15,18-19,23-26,37-38H,5-8,10H2,1H3,(H,35,40)(H,36,39)(H,41,42)
InChIKeyGDFKUNAHKNIRQV-UHFFFAOYSA-N
MW688.65 g/mol
LogP2.87
Rot. Bonds9

About 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid

4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid (PubChem CID 167398285) has the molecular formula C30H32F4N2O10S and a molecular weight of 688.65 g/mol. Its IUPAC name is 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
PubChem CID167398285
Molecular FormulaC30H32F4N2O10S
Molecular Weight688.65 g/mol
Exact Mass688.17
IUPAC Name4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)NC1C2CC(C(O)C2O)C1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C30H32F4N2O10S/c1-45-21-12-20(31)22(46-15-7-5-13(6-8-15)29(41)42)11-17(21)27(39)36-24-19-10-18(25(37)26(19)38)23(24)28(40)35-14-3-2-4-16(9-14)47(43,44)30(32,33)34/h2-4,9,11-13,15,18-19,23-26,37-38H,5-8,10H2,1H3,(H,35,40)(H,36,39)(H,41,42)
InChIKeyGDFKUNAHKNIRQV-UHFFFAOYSA-N
XLogP2.87
TPSA188.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.65
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398003
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 163396050
methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 163395763
4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167398757
7-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]heptanoic acid
CID 167398480
3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110966
(1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782634
4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 163396120
(1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 167397907
4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395096
ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate
CID 163395767
4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid
CID 167110590

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid (CID 167398285) is 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)NC1C2CC(C(O)C2O)C1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is GDFKUNAHKNIRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N2O10S/c1-45-21-12-20(31)22(46-15-7-5-13(6-8-15)29(41)42)11-17(21)27(39)36-24-19-10-18(25(37)26(19)38)23(24)28(40)35-14-3-2-4-16(9-14)47(43,44)30(32,33)34/h2-4,9,11-13,15,18-19,23-26,37-38H,5-8,10H2,1H3,(H,35,40)(H,36,39)(H,41,42).
What are the key properties of 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 688.65 g/mol, XLogP of 2.87, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).