(3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid

C25H32ClF4N3O3S — CID 178133478

About (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid

(3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 178133478) has the molecular formula C25H32ClF4N3O3S and a molecular weight of 566.06 g/mol. Its IUPAC name is (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
• PubChem CID: 178133478
• Molecular Formula: C25H32ClF4N3O3S
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.18
• IUPAC Name: (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
• SMILES: CC(C)(C)C1CN(Cc2cnc(-c3ccccc3OC(F)F)s2)C[C@](CNCC(F)(F)CCl)(C(=O)O)C1
• InChI: InChI=1S/C25H32ClF4N3O3S/c1-23(2,3)16-8-24(21(34)35,13-31-14-25(29,30)12-26)15-33(10-16)11-17-9-32-20(37-17)18-6-4-5-7-19(18)36-22(27)28/h4-7,9,16,22,31H,8,10-15H2,1-3H3,(H,34,35)/t16?,24-/m0/s1
• InChIKey: YYZXINIYQXCIDT-ODOSRFNGSA-N
• XLogP: 5.81
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.06
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid (CID 178133478) is (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid is CC(C)(C)C1CN(Cc2cnc(-c3ccccc3OC(F)F)s2)C[C@](CNCC(F)(F)CCl)(C(=O)O)C1.

What is the InChIKey of (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?

The InChIKey is YYZXINIYQXCIDT-ODOSRFNGSA-N. The full InChI is InChI=1S/C25H32ClF4N3O3S/c1-23(2,3)16-8-24(21(34)35,13-31-14-25(29,30)12-26)15-33(10-16)11-17-9-32-20(37-17)18-6-4-5-7-19(18)36-22(27)28/h4-7,9,16,22,31H,8,10-15H2,1-3H3,(H,34,35)/t16?,24-/m0/s1.

What are the key properties of (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?

(3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 566.06 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-tert-butyl-3-[[(3-chloro-2,2-difluoropropyl)amino]methyl]-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 178133478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).