3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

C32H32FN3O3S — CID 20776063

About 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 20776063) has the molecular formula C32H32FN3O3S and a molecular weight of 557.69 g/mol. Its IUPAC name is 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20776063
• Molecular Formula: C32H32FN3O3S
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.21
• IUPAC Name: 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3CCCCC3)cc2)c2nc(-c3ccccc3F)cs2)cc1
• InChI: InChI=1S/C32H32FN3O3S/c33-28-9-5-4-8-27(28)29-21-40-32(35-29)36(26-16-14-24(15-17-26)23-6-2-1-3-7-23)20-22-10-12-25(13-11-22)31(39)34-19-18-30(37)38/h4-5,8-17,21,23H,1-3,6-7,18-20H2,(H,34,39)(H,37,38)
• InChIKey: LYVKCNWTNOBCIG-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (CID 20776063) is 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3CCCCC3)cc2)c2nc(-c3ccccc3F)cs2)cc1.

What is the InChIKey of 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?

The InChIKey is LYVKCNWTNOBCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3S/c33-28-9-5-4-8-27(28)29-21-40-32(35-29)36(26-16-14-24(15-17-26)23-6-2-1-3-7-23)20-22-10-12-25(13-11-22)31(39)34-19-18-30(37)38/h4-5,8-17,21,23H,1-3,6-7,18-20H2,(H,34,39)(H,37,38).

What are the key properties of 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?

3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 557.69 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20776063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).