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

C27H29F7N4O4S — CID 135961957

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

3-[5-fluoro-2-methoxy-4-[[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135961957) has the molecular formula C27H29F7N4O4S and a molecular weight of 638.61 g/mol. Its IUPAC name is 3-[5-fluoro-2-methoxy-4-[[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[5-fluoro-2-methoxy-4-[[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135961957
• Molecular Formula: C27H29F7N4O4S
• Molecular Weight: 638.61 g/mol
• Exact Mass: 638.18
• IUPAC Name: 3-[5-fluoro-2-methoxy-4-[[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COc1cc(OCc2sc(C3CCC(C(F)(F)F)CC3)nc2CN2CCC(C(F)(F)F)CC2)c(F)cc1-c1noc(=O)[nH]1
• InChI: InChI=1S/C27H29F7N4O4S/c1-40-20-11-21(18(28)10-17(20)23-36-25(39)42-37-23)41-13-22-19(12-38-8-6-16(7-9-38)27(32,33)34)35-24(43-22)14-2-4-15(5-3-14)26(29,30)31/h10-11,14-16H,2-9,12-13H2,1H3,(H,36,37,39)
• InChIKey: HZUPIFKSSCTELH-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.61
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[5-fluoro-2-methoxy-4-[[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135961957) is 3-[5-fluoro-2-methoxy-4-[[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[5-fluoro-2-methoxy-4-[[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is COc1cc(OCc2sc(C3CCC(C(F)(F)F)CC3)nc2CN2CCC(C(F)(F)F)CC2)c(F)cc1-c1noc(=O)[nH]1.

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

The InChIKey is HZUPIFKSSCTELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F7N4O4S/c1-40-20-11-21(18(28)10-17(20)23-36-25(39)42-37-23)41-13-22-19(12-38-8-6-16(7-9-38)27(32,33)34)35-24(43-22)14-2-4-15(5-3-14)26(29,30)31/h10-11,14-16H,2-9,12-13H2,1H3,(H,36,37,39).

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

3-[5-fluoro-2-methoxy-4-[[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 638.61 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-2-methoxy-4-[[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135961957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).