1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid

C26H21F3N4O6 — CID 57335219

About 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 57335219) has the molecular formula C26H21F3N4O6 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 57335219
• Molecular Formula: C26H21F3N4O6
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.14
• IUPAC Name: 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(CN[C@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@H]2O)CC1
• InChI: InChI=1S/C26H21F3N4O6/c27-26(28,29)18-19(13-4-2-1-3-5-13)32-38-21(18)23-31-22(33-39-23)14-6-7-15-17(10-14)37-11-16(20(15)34)30-12-25(8-9-25)24(35)36/h1-7,10,16,20,30,34H,8-9,11-12H2,(H,35,36)/t16-,20+/m0/s1
• InChIKey: KDVVGVIULMIHIH-OXJNMPFZSA-N
• XLogP: 4.33
• TPSA: 143.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid (CID 57335219) is 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN[C@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@H]2O)CC1.

What is the InChIKey of 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is KDVVGVIULMIHIH-OXJNMPFZSA-N. The full InChI is InChI=1S/C26H21F3N4O6/c27-26(28,29)18-19(13-4-2-1-3-5-13)32-38-21(18)23-31-22(33-39-23)14-6-7-15-17(10-14)37-11-16(20(15)34)30-12-25(8-9-25)24(35)36/h1-7,10,16,20,30,34H,8-9,11-12H2,(H,35,36)/t16-,20+/m0/s1.

What are the key properties of 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid?

1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 542.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57335219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).