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

C19H10F5NO4S — CID 15942658

IUPAC3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F)c1ccsc1C(=O)O
InChIInChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeyCGNHUSCKOHDSMR-UHFFFAOYSA-N
MW443.35 g/mol
LogP5.54
Rot. Bonds5

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

3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 15942658) has the molecular formula C19H10F5NO4S and a molecular weight of 443.35 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID15942658
Molecular FormulaC19H10F5NO4S
Molecular Weight443.35 g/mol
Exact Mass443.03
IUPAC Name3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F)c1ccsc1C(=O)O
InChIInChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeyCGNHUSCKOHDSMR-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 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid (CID 15942658) is 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid is O=C(Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F)c1ccsc1C(=O)O.
What is the InChIKey of 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is CGNHUSCKOHDSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28).
What are the key properties of 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-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 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 15942658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).