3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C30H26F3N3O4S — CID 22496445

About 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496445) has the molecular formula C30H26F3N3O4S and a molecular weight of 581.62 g/mol. Its IUPAC name is 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 22496445
• Molecular Formula: C30H26F3N3O4S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.16
• IUPAC Name: 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
• InChI: InChI=1S/C30H26F3N3O4S/c31-30(32,33)40-25-12-9-21(10-13-25)26-18-41-29(35-26)36(24-11-8-20-2-1-3-23(20)16-24)17-19-4-6-22(7-5-19)28(39)34-15-14-27(37)38/h4-13,16,18H,1-3,14-15,17H2,(H,34,39)(H,37,38)
• InChIKey: YZUIGWQMHIUXNA-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 22496445) is 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1.

What is the InChIKey of 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is YZUIGWQMHIUXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4S/c31-30(32,33)40-25-12-9-21(10-13-25)26-18-41-29(35-26)36(24-11-8-20-2-1-3-23(20)16-24)17-19-4-6-22(7-5-19)28(39)34-15-14-27(37)38/h4-13,16,18H,1-3,14-15,17H2,(H,34,39)(H,37,38).

What are the key properties of 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 581.62 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).