(3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

C23H23F3N4O4S — CID 71450605

IUPAC(3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nnc(-c3ccccc3)o2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H23F3N4O4S/c24-17-13-19(26)18(25)11-15(17)10-16(27)12-20(31)28-23(6-8-35(32,33)9-7-23)22-30-29-21(34-22)14-4-2-1-3-5-14/h1-5,11,13,16H,6-10,12,27H2,(H,28,31)/t16-/m1/s1
InChIKeyDTKUIRHPKZVISZ-MRXNPFEDSA-N
MW508.52 g/mol
LogP2.63
Rot. Bonds7

About (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 71450605) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID71450605
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name(3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nnc(-c3ccccc3)o2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H23F3N4O4S/c24-17-13-19(26)18(25)11-15(17)10-16(27)12-20(31)28-23(6-8-35(32,33)9-7-23)22-30-29-21(34-22)14-4-2-1-3-5-14/h1-5,11,13,16H,6-10,12,27H2,(H,28,31)/t16-/m1/s1
InChIKeyDTKUIRHPKZVISZ-MRXNPFEDSA-N
XLogP2.63
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 71450605) is (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2nnc(-c3ccccc3)o2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is DTKUIRHPKZVISZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c24-17-13-19(26)18(25)11-15(17)10-16(27)12-20(31)28-23(6-8-35(32,33)9-7-23)22-30-29-21(34-22)14-4-2-1-3-5-14/h1-5,11,13,16H,6-10,12,27H2,(H,28,31)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 508.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[1,1-dioxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 71450605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).