3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

C21H21ClF3N3O5 — CID 135524142

About 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135524142) has the molecular formula C21H21ClF3N3O5 and a molecular weight of 487.86 g/mol. Its IUPAC name is 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135524142
• Molecular Formula: C21H21ClF3N3O5
• Molecular Weight: 487.86 g/mol
• Exact Mass: 487.11
• IUPAC Name: 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COCc1nc(C2CCC(C(F)(F)F)CC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1
• InChI: InChI=1S/C21H21ClF3N3O5/c1-30-9-16-17(32-19(26-16)11-2-4-12(5-3-11)21(23,24)25)10-31-13-6-7-14(15(22)8-13)18-27-20(29)33-28-18/h6-8,11-12H,2-5,9-10H2,1H3,(H,27,28,29)
• InChIKey: NXSIWACFSGWYRZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 103.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.86
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135524142) is 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is COCc1nc(C2CCC(C(F)(F)F)CC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.

What is the InChIKey of 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is NXSIWACFSGWYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O5/c1-30-9-16-17(32-19(26-16)11-2-4-12(5-3-11)21(23,24)25)10-31-13-6-7-14(15(22)8-13)18-27-20(29)33-28-18/h6-8,11-12H,2-5,9-10H2,1H3,(H,27,28,29).

What are the key properties of 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 487.86 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135524142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).