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]benzoic acid

C30H24F4N2O7S — CID 163395792

IUPAC4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid
SMILESCOc1cc(F)c(-c2ccc(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/C30H24F4N2O7S/c1-43-24-14-23(31)21(15-5-7-16(8-6-15)29(39)40)13-22(24)27(37)36-26-18-10-9-17(11-18)25(26)28(38)35-19-3-2-4-20(12-19)44(41,42)30(32,33)34/h2-10,12-14,17-18,25-26H,11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t17-,18+,25+,26-/m1/s1
InChIKeyPNXCSUXMMAOUGJ-CKBSVJSLSA-N
MW632.59 g/mol
LogP5.05
Rot. Bonds8

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]phenyl]benzoic 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]phenyl]benzoic acid (PubChem CID 163395792) has the molecular formula C30H24F4N2O7S and a molecular weight of 632.59 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]phenyl]benzoic 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]phenyl]benzoic acid
PubChem CID163395792
Molecular FormulaC30H24F4N2O7S
Molecular Weight632.59 g/mol
Exact Mass632.12
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]phenyl]benzoic acid
SMILESCOc1cc(F)c(-c2ccc(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/C30H24F4N2O7S/c1-43-24-14-23(31)21(15-5-7-16(8-6-15)29(39)40)13-22(24)27(37)36-26-18-10-9-17(11-18)25(26)28(38)35-19-3-2-4-20(12-19)44(41,42)30(32,33)34/h2-10,12-14,17-18,25-26H,11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t17-,18+,25+,26-/m1/s1
InChIKeyPNXCSUXMMAOUGJ-CKBSVJSLSA-N
XLogP5.05
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.59
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]phenyl]benzoic 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]phenyl]benzoic 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]phenyl]benzoic acid (CID 163395792) 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]phenyl]benzoic 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]phenyl]benzoic 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]phenyl]benzoic acid is COc1cc(F)c(-c2ccc(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]phenyl]benzoic acid?
The InChIKey is PNXCSUXMMAOUGJ-CKBSVJSLSA-N. The full InChI is InChI=1S/C30H24F4N2O7S/c1-43-24-14-23(31)21(15-5-7-16(8-6-15)29(39)40)13-22(24)27(37)36-26-18-10-9-17(11-18)25(26)28(38)35-19-3-2-4-20(12-19)44(41,42)30(32,33)34/h2-10,12-14,17-18,25-26H,11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t17-,18+,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]phenyl]benzoic 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]phenyl]benzoic acid has a molecular weight of 632.59 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]phenyl]benzoic acid is sourced from PubChem (CID 163395792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).