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

C21H21ClF3N3O5 — CID 140530740

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

3-[2-chloro-4-[[4-(methoxymethyl)-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 140530740) 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-[1-(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-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 140530740
• Molecular Formula: C21H21ClF3N3O5
• Molecular Weight: 487.86 g/mol
• Exact Mass: 487.11
• IUPAC Name: 3-[2-chloro-4-[[4-(methoxymethyl)-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COCc1nc(C2(C(F)(F)F)CCCCC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1
• InChI: InChI=1S/C21H21ClF3N3O5/c1-30-10-15-16(32-18(26-15)20(21(23,24)25)7-3-2-4-8-20)11-31-12-5-6-13(14(22)9-12)17-27-19(29)33-28-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,27,28,29)
• InChIKey: CTCBTLJPOADJHV-UHFFFAOYSA-N
• XLogP: 5.16
• 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	5.16
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-[1-(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-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 140530740) is 3-[2-chloro-4-[[4-(methoxymethyl)-2-[1-(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-[1-(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-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is COCc1nc(C2(C(F)(F)F)CCCCC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.

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

The InChIKey is CTCBTLJPOADJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O5/c1-30-10-15-16(32-18(26-15)20(21(23,24)25)7-3-2-4-8-20)11-31-12-5-6-13(14(22)9-12)17-27-19(29)33-28-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,27,28,29).

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

3-[2-chloro-4-[[4-(methoxymethyl)-2-[1-(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 5.16, 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-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 140530740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).