3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid

C21H13F6NO4S — CID 56643010

IUPAC3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C21H13F6NO4S/c22-11-7-13(23)17(14(24)8-11)19(29)28-15-9-16(33-18(15)20(30)31)10-1-3-12(4-2-10)32-6-5-21(25,26)27/h1-4,7-9H,5-6H2,(H,28,29)(H,30,31)
InChIKeyFPQSQTQHZAGBJV-UHFFFAOYSA-N
MW489.39 g/mol
LogP6.11
Rot. Bonds7

About 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid

3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 56643010) has the molecular formula C21H13F6NO4S and a molecular weight of 489.39 g/mol. Its IUPAC name is 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID56643010
Molecular FormulaC21H13F6NO4S
Molecular Weight489.39 g/mol
Exact Mass489.05
IUPAC Name3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C21H13F6NO4S/c22-11-7-13(23)17(14(24)8-11)19(29)28-15-9-16(33-18(15)20(30)31)10-1-3-12(4-2-10)32-6-5-21(25,26)27/h1-4,7-9H,5-6H2,(H,28,29)(H,30,31)
InChIKeyFPQSQTQHZAGBJV-UHFFFAOYSA-N
XLogP6.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.39
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid (CID 56643010) is 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(OCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is FPQSQTQHZAGBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO4S/c22-11-7-13(23)17(14(24)8-11)19(29)28-15-9-16(33-18(15)20(30)31)10-1-3-12(4-2-10)32-6-5-21(25,26)27/h1-4,7-9H,5-6H2,(H,28,29)(H,30,31).
What are the key properties of 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid?
3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 489.39 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trifluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56643010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).