4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid

About 4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid

4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid (PubChem CID 167397995) has the molecular formula C30H25F3N2O8S and a molecular weight of 630.60 g/mol. Its IUPAC name is 4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name	4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid
PubChem CID	167397995
Molecular Formula	C30H25F3N2O8S
Molecular Weight	630.60 g/mol
Exact Mass	630.13
IUPAC Name	4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid
SMILES	COc1ccc(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
InChI	InChI=1S/C30H25F3N2O8S/c1-42-24-12-11-21(43-20-9-7-16(8-10-20)29(38)39)15-23(24)27(36)35-26-18-6-5-17(13-18)25(26)28(37)34-19-3-2-4-22(14-19)44(40,41)30(31,32)33/h2-12,14-15,17-18,25-26H,13H2,1H3,(H,34,37)(H,35,36)(H,38,39)/t17-,18+,25+,26-/m0/s1
InChIKey	IBHASYNTVKEHMF-NZAFDRAPSA-N
XLogP	5.04
TPSA	148.10 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid?

The IUPAC name of 4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid (CID 167397995) is 4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid.

What is the SMILES notation for 4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid?

The canonical SMILES for 4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid is COc1ccc(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-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid?

The InChIKey is IBHASYNTVKEHMF-NZAFDRAPSA-N. The full InChI is InChI=1S/C30H25F3N2O8S/c1-42-24-12-11-21(43-20-9-7-16(8-10-20)29(38)39)15-23(24)27(36)35-26-18-6-5-17(13-18)25(26)28(37)34-19-3-2-4-22(14-19)44(40,41)30(31,32)33/h2-12,14-15,17-18,25-26H,13H2,1H3,(H,34,37)(H,35,36)(H,38,39)/t17-,18+,25+,26-/m0/s1.

What are the key properties of 4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid?

4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid has a molecular weight of 630.60 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid is sourced from PubChem (CID 167397995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).