4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid

C31H34F4N2O9S — CID 167110935

IUPAC4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(CO)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C31H34F4N2O9S/c1-45-23-14-22(32)24(46-19-7-9-30(15-38,10-8-19)29(41)42)13-21(23)27(39)37-26-17-6-5-16(11-17)25(26)28(40)36-18-3-2-4-20(12-18)47(43,44)31(33,34)35/h2-4,12-14,16-17,19,25-26,38H,5-11,15H2,1H3,(H,36,40)(H,37,39)(H,41,42)/t16-,17+,19?,25-,26+,30?/m0/s1
InChIKeyXRTDFVAGCBNIPJ-VNVMJUPWSA-N
MW686.68 g/mol
LogP4.30
Rot. Bonds10

About 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid

4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 167110935) has the molecular formula C31H34F4N2O9S and a molecular weight of 686.68 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
PubChem CID167110935
Molecular FormulaC31H34F4N2O9S
Molecular Weight686.68 g/mol
Exact Mass686.19
IUPAC Name4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(CO)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C31H34F4N2O9S/c1-45-23-14-22(32)24(46-19-7-9-30(15-38,10-8-19)29(41)42)13-21(23)27(39)37-26-17-6-5-16(11-17)25(26)28(40)36-18-3-2-4-20(12-18)47(43,44)31(33,34)35/h2-4,12-14,16-17,19,25-26,38H,5-11,15H2,1H3,(H,36,40)(H,37,39)(H,41,42)/t16-,17+,19?,25-,26+,30?/m0/s1
InChIKeyXRTDFVAGCBNIPJ-VNVMJUPWSA-N
XLogP4.30
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.68
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid (CID 167110935) is 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(CO)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is XRTDFVAGCBNIPJ-VNVMJUPWSA-N. The full InChI is InChI=1S/C31H34F4N2O9S/c1-45-23-14-22(32)24(46-19-7-9-30(15-38,10-8-19)29(41)42)13-21(23)27(39)37-26-17-6-5-16(11-17)25(26)28(40)36-18-3-2-4-20(12-18)47(43,44)31(33,34)35/h2-4,12-14,16-17,19,25-26,38H,5-11,15H2,1H3,(H,36,40)(H,37,39)(H,41,42)/t16-,17+,19?,25-,26+,30?/m0/s1.
What are the key properties of 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 686.68 g/mol, XLogP of 4.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167110935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).