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

C25H23F6N3O3S2 — CID 71452447

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

(3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 71452447) has the molecular formula C25H23F6N3O3S2 and a molecular weight of 591.60 g/mol. Its IUPAC name is (3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

• Compound Name: (3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
• PubChem CID: 71452447
• Molecular Formula: C25H23F6N3O3S2
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.11
• IUPAC Name: (3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
• SMILES: N[C@@H](CC(=O)NC1(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C25H23F6N3O3S2/c26-18-12-20(28)19(27)10-15(18)9-17(32)11-22(35)34-24(5-7-39(36,37)8-6-24)23-33-21(13-38-23)14-1-3-16(4-2-14)25(29,30)31/h1-4,10,12-13,17H,5-9,11,32H2,(H,34,35)/t17-/m1/s1
• InChIKey: OBYVRFQQTRYHEE-QGZVFWFLSA-N
• XLogP: 4.73
• TPSA: 102.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?

The IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 71452447) is (3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-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-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?

The canonical SMILES for (3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?

The InChIKey is OBYVRFQQTRYHEE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23F6N3O3S2/c26-18-12-20(28)19(27)10-15(18)9-17(32)11-22(35)34-24(5-7-39(36,37)8-6-24)23-33-21(13-38-23)14-1-3-16(4-2-14)25(29,30)31/h1-4,10,12-13,17H,5-9,11,32H2,(H,34,35)/t17-/m1/s1.

What are the key properties of (3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?

(3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 591.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-N-[1,1-dioxo-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 71452447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).