3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid

C26H25F3N2O3S — CID 74018354

About 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid

3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (PubChem CID 74018354) has the molecular formula C26H25F3N2O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• PubChem CID: 74018354
• Molecular Formula: C26H25F3N2O3S
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.15
• IUPAC Name: 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• SMILES: CC(=Cc1c(F)cc(C(=O)Nc2nc(-c3cccc(CCC(C)(C)C)c3F)cs2)cc1F)C(=O)O
• InChI: InChI=1S/C26H25F3N2O3S/c1-14(24(33)34)10-18-19(27)11-16(12-20(18)28)23(32)31-25-30-21(13-35-25)17-7-5-6-15(22(17)29)8-9-26(2,3)4/h5-7,10-13H,8-9H2,1-4H3,(H,33,34)(H,30,31,32)
• InChIKey: ZATAFBGCDQRPOW-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (CID 74018354) is 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is CC(=Cc1c(F)cc(C(=O)Nc2nc(-c3cccc(CCC(C)(C)C)c3F)cs2)cc1F)C(=O)O.

What is the InChIKey of 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The InChIKey is ZATAFBGCDQRPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3S/c1-14(24(33)34)10-18-19(27)11-16(12-20(18)28)23(32)31-25-30-21(13-35-25)17-7-5-6-15(22(17)29)8-9-26(2,3)4/h5-7,10-13H,8-9H2,1-4H3,(H,33,34)(H,30,31,32).

What are the key properties of 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 502.56 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 74018354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).