3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid

C34H29F3N2O3S — CID 23143329

About 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid

3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23143329) has the molecular formula C34H29F3N2O3S and a molecular weight of 602.68 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 23143329
• Molecular Formula: C34H29F3N2O3S
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.19
• IUPAC Name: 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid
• SMILES: O=C(O)CCc1ccc(OCc2ccc(CN(CCc3ccc(F)cc3)c3nc(-c4ccc(F)cc4)cs3)cc2)cc1F
• InChI: InChI=1S/C34H29F3N2O3S/c35-28-11-5-23(6-12-28)17-18-39(34-38-32(22-43-34)27-7-13-29(36)14-8-27)20-24-1-3-25(4-2-24)21-42-30-15-9-26(31(37)19-30)10-16-33(40)41/h1-9,11-15,19,22H,10,16-18,20-21H2,(H,40,41)
• InChIKey: MLWAZOOSNMLBAM-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid (CID 23143329) is 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN(CCc3ccc(F)cc3)c3nc(-c4ccc(F)cc4)cs3)cc2)cc1F.

What is the InChIKey of 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is MLWAZOOSNMLBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N2O3S/c35-28-11-5-23(6-12-28)17-18-39(34-38-32(22-43-34)27-7-13-29(36)14-8-27)20-24-1-3-25(4-2-24)21-42-30-15-9-26(31(37)19-30)10-16-33(40)41/h1-9,11-15,19,22H,10,16-18,20-21H2,(H,40,41).

What are the key properties of 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid?

3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 602.68 g/mol, XLogP of 8.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23143329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).