5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid

C19H19F3N2O4S — CID 71798262

IUPAC5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C19H19F3N2O4S/c20-19(21,22)11-23-16(25)8-12-3-5-14(6-4-12)24-17(26)9-13(10-18(27)28)15-2-1-7-29-15/h1-7,13H,8-11H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyQFKDJVFQNZMKBW-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.56
Rot. Bonds9

About 5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid

5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid (PubChem CID 71798262) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid
PubChem CID71798262
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C19H19F3N2O4S/c20-19(21,22)11-23-16(25)8-12-3-5-14(6-4-12)24-17(26)9-13(10-18(27)28)15-2-1-7-29-15/h1-7,13H,8-11H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyQFKDJVFQNZMKBW-UHFFFAOYSA-N
XLogP3.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid?
The IUPAC name of 5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid (CID 71798262) is 5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for 5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for 5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid is O=C(O)CC(CC(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1)c1cccs1.
What is the InChIKey of 5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid?
The InChIKey is QFKDJVFQNZMKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c20-19(21,22)11-23-16(25)8-12-3-5-14(6-4-12)24-17(26)9-13(10-18(27)28)15-2-1-7-29-15/h1-7,13H,8-11H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid?
5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid has a molecular weight of 428.43 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 71798262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).