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]cyclohexane-1-carboxylic acid

C30H30F4N2O8S — CID 163395220

IUPAC4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C30H30F4N2O8S/c1-43-23-14-22(31)24(44-19-9-7-15(8-10-19)29(39)40)13-21(23)27(37)36-26-17-6-5-16(11-17)25(26)28(38)35-18-3-2-4-20(12-18)45(41,42)30(32,33)34/h2-6,12-17,19,25-26H,7-11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t15?,16-,17+,19?,25+,26-/m1/s1
InChIKeyOHEJDSNTUSTAQJ-LZLZULOVSA-N
MW654.64 g/mol
LogP4.71
Rot. Bonds9

About 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]cyclohexane-1-carboxylic acid

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]cyclohexane-1-carboxylic acid (PubChem CID 163395220) has the molecular formula C30H30F4N2O8S and a molecular weight of 654.64 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]hept-5-enyl]carbamoyl]phenoxy]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]hept-5-enyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID163395220
Molecular FormulaC30H30F4N2O8S
Molecular Weight654.64 g/mol
Exact Mass654.17
IUPAC Name4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C30H30F4N2O8S/c1-43-23-14-22(31)24(44-19-9-7-15(8-10-19)29(39)40)13-21(23)27(37)36-26-17-6-5-16(11-17)25(26)28(38)35-18-3-2-4-20(12-18)45(41,42)30(32,33)34/h2-6,12-17,19,25-26H,7-11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t15?,16-,17+,19?,25+,26-/m1/s1
InChIKeyOHEJDSNTUSTAQJ-LZLZULOVSA-N
XLogP4.71
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.64
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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]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]hept-5-enyl]carbamoyl]phenoxy]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]hept-5-enyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 163395220) is 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]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]hept-5-enyl]carbamoyl]phenoxy]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]hept-5-enyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2.
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]hept-5-enyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is OHEJDSNTUSTAQJ-LZLZULOVSA-N. The full InChI is InChI=1S/C30H30F4N2O8S/c1-43-23-14-22(31)24(44-19-9-7-15(8-10-19)29(39)40)13-21(23)27(37)36-26-17-6-5-16(11-17)25(26)28(38)35-18-3-2-4-20(12-18)45(41,42)30(32,33)34/h2-6,12-17,19,25-26H,7-11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t15?,16-,17+,19?,25+,26-/m1/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]hept-5-enyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
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]cyclohexane-1-carboxylic acid has a molecular weight of 654.64 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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]hept-5-enyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163395220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).