2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C25H31F4N3O4S2 — CID 24988567

About 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 24988567) has the molecular formula C25H31F4N3O4S2 and a molecular weight of 577.67 g/mol. Its IUPAC name is 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 24988567
• Molecular Formula: C25H31F4N3O4S2
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.17
• IUPAC Name: 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CC1CCC(N(CCOCc2ccc(F)cc2C(F)(F)F)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1
• InChI: InChI=1S/C25H31F4N3O4S2/c1-15-4-8-18(9-5-15)32(10-11-36-14-16-6-7-17(26)12-19(16)25(27,28)29)23(35)31-22-30-13-20(37-22)38-24(2,3)21(33)34/h6-7,12-13,15,18H,4-5,8-11,14H2,1-3H3,(H,33,34)(H,30,31,35)
• InChIKey: HAEFDYIGAYQBMF-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 24988567) is 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC1CCC(N(CCOCc2ccc(F)cc2C(F)(F)F)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1.

What is the InChIKey of 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is HAEFDYIGAYQBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N3O4S2/c1-15-4-8-18(9-5-15)32(10-11-36-14-16-6-7-17(26)12-19(16)25(27,28)29)23(35)31-22-30-13-20(37-22)38-24(2,3)21(33)34/h6-7,12-13,15,18H,4-5,8-11,14H2,1-3H3,(H,33,34)(H,30,31,35).

What are the key properties of 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?

2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 577.67 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 24988567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).