2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid

C25H25F3N4O3S — CID 66609480

About 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid

2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid (PubChem CID 66609480) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid
• PubChem CID: 66609480
• Molecular Formula: C25H25F3N4O3S
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.16
• IUPAC Name: 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid
• SMILES: CC(C)(C(=O)O)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4cc(F)c(F)cc4F)cc3)s2)CC1
• InChI: InChI=1S/C25H25F3N4O3S/c1-25(2,23(33)34)32-9-7-15(8-10-32)22-29-13-21(36-22)14-3-5-16(6-4-14)30-24(35)31-20-12-18(27)17(26)11-19(20)28/h3-6,11-13,15H,7-10H2,1-2H3,(H,33,34)(H2,30,31,35)
• InChIKey: DKGBOACDISOBOK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid (CID 66609480) is 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid is CC(C)(C(=O)O)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4cc(F)c(F)cc4F)cc3)s2)CC1.

What is the InChIKey of 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid?

The InChIKey is DKGBOACDISOBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c1-25(2,23(33)34)32-9-7-15(8-10-32)22-29-13-21(36-22)14-3-5-16(6-4-14)30-24(35)31-20-12-18(27)17(26)11-19(20)28/h3-6,11-13,15H,7-10H2,1-2H3,(H,33,34)(H2,30,31,35).

What are the key properties of 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid?

2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid has a molecular weight of 518.56 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 66609480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).