(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide

C13H18F3N3O3S — CID 95148779

About (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide

(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide (PubChem CID 95148779) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide.

Molecular Properties

• Compound Name: (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
• PubChem CID: 95148779
• Molecular Formula: C13H18F3N3O3S
• Molecular Weight: 353.37 g/mol
• Exact Mass: 353.10
• IUPAC Name: (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
• SMILES: Cc1csc([C@@](O)(CC(=O)NCC(=O)NC(C)C)C(F)(F)F)n1
• InChI: InChI=1S/C13H18F3N3O3S/c1-7(2)18-10(21)5-17-9(20)4-12(22,13(14,15)16)11-19-8(3)6-23-11/h6-7,22H,4-5H2,1-3H3,(H,17,20)(H,18,21)/t12-/m0/s1
• InChIKey: RBTSNYGEWOTEID-LBPRGKRZSA-N
• XLogP: 1.23
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.37
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?

The IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide (CID 95148779) is (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide.

What is the SMILES notation for (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?

The canonical SMILES for (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide is Cc1csc([C@@](O)(CC(=O)NCC(=O)NC(C)C)C(F)(F)F)n1.

What is the InChIKey of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?

The InChIKey is RBTSNYGEWOTEID-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18F3N3O3S/c1-7(2)18-10(21)5-17-9(20)4-12(22,13(14,15)16)11-19-8(3)6-23-11/h6-7,22H,4-5H2,1-3H3,(H,17,20)(H,18,21)/t12-/m0/s1.

What are the key properties of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?

(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide has a molecular weight of 353.37 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide is sourced from PubChem (CID 95148779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).