(3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

C13H15F3N2OS — CID 11722557

IUPAC(3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCSC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C13H15F3N2OS/c14-10-6-12(16)11(15)4-8(10)3-9(17)5-13(19)18-1-2-20-7-18/h4,6,9H,1-3,5,7,17H2/t9-/m1/s1
InChIKeyINUDFZPOCPXRIM-SECBINFHSA-N
MW304.34 g/mol
LogP1.90
Rot. Bonds4

About (3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 11722557) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is (3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID11722557
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name(3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCSC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C13H15F3N2OS/c14-10-6-12(16)11(15)4-8(10)3-9(17)5-13(19)18-1-2-20-7-18/h4,6,9H,1-3,5,7,17H2/t9-/m1/s1
InChIKeyINUDFZPOCPXRIM-SECBINFHSA-N
XLogP1.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 11722557) is (3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCSC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is INUDFZPOCPXRIM-SECBINFHSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c14-10-6-12(16)11(15)4-8(10)3-9(17)5-13(19)18-1-2-20-7-18/h4,6,9H,1-3,5,7,17H2/t9-/m1/s1.
What are the key properties of (3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 304.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 11722557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).