cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid

C28H25F3N4O6 — CID 57336084

About cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid (PubChem CID 57336084) has the molecular formula C28H25F3N4O6 and a molecular weight of 570.52 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid
• PubChem CID: 57336084
• Molecular Formula: C28H25F3N4O6
• Molecular Weight: 570.52 g/mol
• Exact Mass: 570.17
• IUPAC Name: cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1CCC[C@@H](N[C@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@H]2O)C1
• InChI: InChI=1S/C28H25F3N4O6/c29-28(30,31)21-22(14-5-2-1-3-6-14)34-40-24(21)26-33-25(35-41-26)15-9-10-18-20(12-15)39-13-19(23(18)36)32-17-8-4-7-16(11-17)27(37)38/h1-3,5-6,9-10,12,16-17,19,23,32,36H,4,7-8,11,13H2,(H,37,38)/t16-,17+,19-,23+/m0/s1
• InChIKey: QBSRREIGENYGTO-QNTYUMOHSA-N
• XLogP: 5.10
• TPSA: 143.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid (CID 57336084) is cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H](N[C@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@H]2O)C1.

What is the InChIKey of cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid?

The InChIKey is QBSRREIGENYGTO-QNTYUMOHSA-N. The full InChI is InChI=1S/C28H25F3N4O6/c29-28(30,31)21-22(14-5-2-1-3-6-14)34-40-24(21)26-33-25(35-41-26)15-9-10-18-20(12-15)39-13-19(23(18)36)32-17-8-4-7-16(11-17)27(37)38/h1-3,5-6,9-10,12,16-17,19,23,32,36H,4,7-8,11,13H2,(H,37,38)/t16-,17+,19-,23+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid?

cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid has a molecular weight of 570.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[(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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57336084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).