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

C31H26F4N2O7S — CID 167110958

IUPAC2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid
SMILESCOc1cc(F)c(-c2ccc(CC(=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/C31H26F4N2O7S/c1-44-25-15-24(32)22(17-7-5-16(6-8-17)11-26(38)39)14-23(25)29(40)37-28-19-10-9-18(12-19)27(28)30(41)36-20-3-2-4-21(13-20)45(42,43)31(33,34)35/h2-10,13-15,18-19,27-28H,11-12H2,1H3,(H,36,41)(H,37,40)(H,38,39)/t18-,19+,27+,28-/m1/s1
InChIKeyIVSBFLYCDBOKCS-GSGOWXKQSA-N
MW646.62 g/mol
LogP4.98
Rot. Bonds9

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

2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid (PubChem CID 167110958) has the molecular formula C31H26F4N2O7S and a molecular weight of 646.62 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid
PubChem CID167110958
Molecular FormulaC31H26F4N2O7S
Molecular Weight646.62 g/mol
Exact Mass646.14
IUPAC Name2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid
SMILESCOc1cc(F)c(-c2ccc(CC(=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/C31H26F4N2O7S/c1-44-25-15-24(32)22(17-7-5-16(6-8-17)11-26(38)39)14-23(25)29(40)37-28-19-10-9-18(12-19)27(28)30(41)36-20-3-2-4-21(13-20)45(42,43)31(33,34)35/h2-10,13-15,18-19,27-28H,11-12H2,1H3,(H,36,41)(H,37,40)(H,38,39)/t18-,19+,27+,28-/m1/s1
InChIKeyIVSBFLYCDBOKCS-GSGOWXKQSA-N
XLogP4.98
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.62
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid (CID 167110958) is 2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid is COc1cc(F)c(-c2ccc(CC(=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 2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid?
The InChIKey is IVSBFLYCDBOKCS-GSGOWXKQSA-N. The full InChI is InChI=1S/C31H26F4N2O7S/c1-44-25-15-24(32)22(17-7-5-16(6-8-17)11-26(38)39)14-23(25)29(40)37-28-19-10-9-18(12-19)27(28)30(41)36-20-3-2-4-21(13-20)45(42,43)31(33,34)35/h2-10,13-15,18-19,27-28H,11-12H2,1H3,(H,36,41)(H,37,40)(H,38,39)/t18-,19+,27+,28-/m1/s1.
What are the key properties of 2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid?
2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid has a molecular weight of 646.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 167110958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).