3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C31H28F3N3O3S — CID 22496477

About 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496477) has the molecular formula C31H28F3N3O3S and a molecular weight of 579.64 g/mol. Its IUPAC name is 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 22496477
• Molecular Formula: C31H28F3N3O3S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.18
• IUPAC Name: 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
• InChI: InChI=1S/C31H28F3N3O3S/c32-31(33,34)25-12-9-22(10-13-25)27-19-41-30(36-27)37(26-14-11-21-3-1-2-4-24(21)17-26)18-20-5-7-23(8-6-20)29(40)35-16-15-28(38)39/h5-14,17,19H,1-4,15-16,18H2,(H,35,40)(H,38,39)
• InChIKey: SGTLXOZGCVZYAN-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 22496477) is 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.

What is the InChIKey of 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is SGTLXOZGCVZYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3S/c32-31(33,34)25-12-9-22(10-13-25)27-19-41-30(36-27)37(26-14-11-21-3-1-2-4-24(21)17-26)18-20-5-7-23(8-6-20)29(40)35-16-15-28(38)39/h5-14,17,19H,1-4,15-16,18H2,(H,35,40)(H,38,39).

What are the key properties of 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 579.64 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5,6,7,8-tetrahydronaphthalen-2-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).