3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione

C19H18F3N3O3 — CID 69360954

IUPAC3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione
SMILESO=C1C=CC(=O)C2=C1OC(c1cc(F)c(F)c(F)c1)N2NCCN1CCCC1
InChIInChI=1S/C19H18F3N3O3/c20-12-9-11(10-13(21)16(12)22)19-25(23-5-8-24-6-1-2-7-24)17-14(26)3-4-15(27)18(17)28-19/h3-4,9-10,19,23H,1-2,5-8H2
InChIKeyHFGGCSQARNLWRJ-UHFFFAOYSA-N
MW393.37 g/mol
LogP1.95
Rot. Bonds5

About 3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione

3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione (PubChem CID 69360954) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione
PubChem CID69360954
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione
SMILESO=C1C=CC(=O)C2=C1OC(c1cc(F)c(F)c(F)c1)N2NCCN1CCCC1
InChIInChI=1S/C19H18F3N3O3/c20-12-9-11(10-13(21)16(12)22)19-25(23-5-8-24-6-1-2-7-24)17-14(26)3-4-15(27)18(17)28-19/h3-4,9-10,19,23H,1-2,5-8H2
InChIKeyHFGGCSQARNLWRJ-UHFFFAOYSA-N
XLogP1.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione?
The IUPAC name of 3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione (CID 69360954) is 3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione is O=C1C=CC(=O)C2=C1OC(c1cc(F)c(F)c(F)c1)N2NCCN1CCCC1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione?
The InChIKey is HFGGCSQARNLWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-12-9-11(10-13(21)16(12)22)19-25(23-5-8-24-6-1-2-7-24)17-14(26)3-4-15(27)18(17)28-19/h3-4,9-10,19,23H,1-2,5-8H2.
What are the key properties of 3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione?
3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione has a molecular weight of 393.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethylamino)-2-(3,4,5-trifluorophenyl)-2H-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 69360954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).