4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid

C19H10F5NO4S — CID 23647304

IUPAC4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1cscc1C(=O)Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C19H10F5NO4S/c20-14-5-10(9-2-1-3-11(4-9)29-19(22,23)24)6-15(21)16(14)25-17(26)12-7-30-8-13(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeySQLICQPGFRKORR-UHFFFAOYSA-N
MW443.35 g/mol
LogP5.54
Rot. Bonds5

About 4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid

4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid (PubChem CID 23647304) has the molecular formula C19H10F5NO4S and a molecular weight of 443.35 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid
PubChem CID23647304
Molecular FormulaC19H10F5NO4S
Molecular Weight443.35 g/mol
Exact Mass443.03
IUPAC Name4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1cscc1C(=O)Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C19H10F5NO4S/c20-14-5-10(9-2-1-3-11(4-9)29-19(22,23)24)6-15(21)16(14)25-17(26)12-7-30-8-13(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeySQLICQPGFRKORR-UHFFFAOYSA-N
XLogP5.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid (CID 23647304) is 4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid is O=C(O)c1cscc1C(=O)Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F.
What is the InChIKey of 4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid?
The InChIKey is SQLICQPGFRKORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5NO4S/c20-14-5-10(9-2-1-3-11(4-9)29-19(22,23)24)6-15(21)16(14)25-17(26)12-7-30-8-13(12)18(27)28/h1-8H,(H,25,26)(H,27,28).
What are the key properties of 4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid?
4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid has a molecular weight of 443.35 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 23647304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).