4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid

C29H20F4N2O7S — CID 163395459

IUPAC4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C29H20F4N2O7S/c1-42-25-15-23(30)21(16-9-11-17(12-10-16)28(38)39)14-22(25)27(37)35-24-8-3-2-7-20(24)26(36)34-18-5-4-6-19(13-18)43(40,41)29(31,32)33/h2-15H,1H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyDNKFCZLYAKAPJF-UHFFFAOYSA-N
MW616.55 g/mol
LogP6.00
Rot. Bonds8

About 4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid

4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid (PubChem CID 163395459) has the molecular formula C29H20F4N2O7S and a molecular weight of 616.55 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid
PubChem CID163395459
Molecular FormulaC29H20F4N2O7S
Molecular Weight616.55 g/mol
Exact Mass616.09
IUPAC Name4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C29H20F4N2O7S/c1-42-25-15-23(30)21(16-9-11-17(12-10-16)28(38)39)14-22(25)27(37)35-24-8-3-2-7-20(24)26(36)34-18-5-4-6-19(13-18)43(40,41)29(31,32)33/h2-15H,1H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyDNKFCZLYAKAPJF-UHFFFAOYSA-N
XLogP6.00
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.55
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid (CID 163395459) is 4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is DNKFCZLYAKAPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F4N2O7S/c1-42-25-15-23(30)21(16-9-11-17(12-10-16)28(38)39)14-22(25)27(37)35-24-8-3-2-7-20(24)26(36)34-18-5-4-6-19(13-18)43(40,41)29(31,32)33/h2-15H,1H3,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid?
4-[2-fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 616.55 g/mol, XLogP of 6.00, 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-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 163395459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).