3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

C21H20F5N3O4S — CID 135961944

About 3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135961944) has the molecular formula C21H20F5N3O4S and a molecular weight of 505.47 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135961944
• Molecular Formula: C21H20F5N3O4S
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.11
• IUPAC Name: 3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1nc(C2CCC(C(F)(F)F)CC2)sc1COc1ccc(-c2noc(=O)[nH]2)c(OC(F)F)c1
• InChI: InChI=1S/C21H20F5N3O4S/c1-10-16(34-18(27-10)11-2-4-12(5-3-11)21(24,25)26)9-31-13-6-7-14(15(8-13)32-19(22)23)17-28-20(30)33-29-17/h6-8,11-12,19H,2-5,9H2,1H3,(H,28,29,30)
• InChIKey: AOHFAFUVMMQKTC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135961944) is 3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is Cc1nc(C2CCC(C(F)(F)F)CC2)sc1COc1ccc(-c2noc(=O)[nH]2)c(OC(F)F)c1.

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

The InChIKey is AOHFAFUVMMQKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O4S/c1-10-16(34-18(27-10)11-2-4-12(5-3-11)21(24,25)26)9-31-13-6-7-14(15(8-13)32-19(22)23)17-28-20(30)33-29-17/h6-8,11-12,19H,2-5,9H2,1H3,(H,28,29,30).

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

3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 505.47 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135961944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).