(2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol

C19H12Cl3F3N4O4 — CID 59377112

About (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol

(2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol (PubChem CID 59377112) has the molecular formula C19H12Cl3F3N4O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol
• PubChem CID: 59377112
• Molecular Formula: C19H12Cl3F3N4O4
• Molecular Weight: 523.68 g/mol
• Exact Mass: 521.99
• IUPAC Name: (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol
• SMILES: OC[C@H](O)COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl
• InChI: InChI=1S/C19H12Cl3F3N4O4/c20-11-3-15(32-7-9(31)6-30)12(21)2-10(11)16-27-18(33-28-16)14-5-29-4-8(19(23,24)25)1-13(22)17(29)26-14/h1-5,9,30-31H,6-7H2/t9-/m0/s1
• InChIKey: MCLLHMMQMKFCHM-VIFPVBQESA-N
• XLogP: 4.76
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol?

The IUPAC name of (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol (CID 59377112) is (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol?

The canonical SMILES for (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol is OC[C@H](O)COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl.

What is the InChIKey of (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol?

The InChIKey is MCLLHMMQMKFCHM-VIFPVBQESA-N. The full InChI is InChI=1S/C19H12Cl3F3N4O4/c20-11-3-15(32-7-9(31)6-30)12(21)2-10(11)16-27-18(33-28-16)14-5-29-4-8(19(23,24)25)1-13(22)17(29)26-14/h1-5,9,30-31H,6-7H2/t9-/m0/s1.

What are the key properties of (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol?

(2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol has a molecular weight of 523.68 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 59377112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).