3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

C19H11F4NO3S — CID 53470418

IUPAC3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C19H11F4NO3S/c20-13-3-1-2-11(8-13)17(25)24-14-9-15(28-16(14)18(26)27)10-4-6-12(7-5-10)19(21,22)23/h1-9H,(H,24,25)(H,26,27)
InChIKeyPNZBSEPJYVKDDT-UHFFFAOYSA-N
MW409.36 g/mol
LogP5.52
Rot. Bonds4

About 3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 53470418) has the molecular formula C19H11F4NO3S and a molecular weight of 409.36 g/mol. Its IUPAC name is 3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID53470418
Molecular FormulaC19H11F4NO3S
Molecular Weight409.36 g/mol
Exact Mass409.04
IUPAC Name3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C19H11F4NO3S/c20-13-3-1-2-11(8-13)17(25)24-14-9-15(28-16(14)18(26)27)10-4-6-12(7-5-10)19(21,22)23/h1-9H,(H,24,25)(H,26,27)
InChIKeyPNZBSEPJYVKDDT-UHFFFAOYSA-N
XLogP5.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.36
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 53470418) is 3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is O=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is PNZBSEPJYVKDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4NO3S/c20-13-3-1-2-11(8-13)17(25)24-14-9-15(28-16(14)18(26)27)10-4-6-12(7-5-10)19(21,22)23/h1-9H,(H,24,25)(H,26,27).
What are the key properties of 3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 409.36 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 53470418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).