3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid

C19H8F7NO4S — CID 46200812

IUPAC3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1ccsc1C(=O)O
InChIInChI=1S/C19H8F7NO4S/c20-11-10(7-2-1-3-8(6-7)31-19(24,25)26)12(21)14(23)15(13(11)22)27-17(28)9-4-5-32-16(9)18(29)30/h1-6H,(H,27,28)(H,29,30)
InChIKeyVNDUHYWEWRRBFJ-UHFFFAOYSA-N
MW479.33 g/mol
LogP5.82
Rot. Bonds5

About 3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid

3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 46200812) has the molecular formula C19H8F7NO4S and a molecular weight of 479.33 g/mol. Its IUPAC name is 3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID46200812
Molecular FormulaC19H8F7NO4S
Molecular Weight479.33 g/mol
Exact Mass479.01
IUPAC Name3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1ccsc1C(=O)O
InChIInChI=1S/C19H8F7NO4S/c20-11-10(7-2-1-3-8(6-7)31-19(24,25)26)12(21)14(23)15(13(11)22)27-17(28)9-4-5-32-16(9)18(29)30/h1-6H,(H,27,28)(H,29,30)
InChIKeyVNDUHYWEWRRBFJ-UHFFFAOYSA-N
XLogP5.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid (CID 46200812) is 3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid is O=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1ccsc1C(=O)O.
What is the InChIKey of 3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is VNDUHYWEWRRBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F7NO4S/c20-11-10(7-2-1-3-8(6-7)31-19(24,25)26)12(21)14(23)15(13(11)22)27-17(28)9-4-5-32-16(9)18(29)30/h1-6H,(H,27,28)(H,29,30).
What are the key properties of 3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 479.33 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 46200812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).