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

C27H24F6N4O4S — CID 135441403

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

3-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135441403) has the molecular formula C27H24F6N4O4S and a molecular weight of 614.57 g/mol. Its IUPAC name is 3-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-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-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135441403
• Molecular Formula: C27H24F6N4O4S
• Molecular Weight: 614.57 g/mol
• Exact Mass: 614.14
• IUPAC Name: 3-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-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)ccc1-c1noc(=O)[nH]1
• InChI: InChI=1S/C27H24F6N4O4S/c1-39-21-12-18(6-7-19(21)23-35-25(38)41-36-23)40-14-22-20(13-37-10-8-17(9-11-37)27(31,32)33)34-24(42-22)15-2-4-16(5-3-15)26(28,29)30/h2-7,12,17H,8-11,13-14H2,1H3,(H,35,36,38)
• InChIKey: QQNKDGBQFKQUQE-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-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-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135441403) is 3-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-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-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-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-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-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)ccc1-c1noc(=O)[nH]1.

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

The InChIKey is QQNKDGBQFKQUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N4O4S/c1-39-21-12-18(6-7-19(21)23-35-25(38)41-36-23)40-14-22-20(13-37-10-8-17(9-11-37)27(31,32)33)34-24(42-22)15-2-4-16(5-3-15)26(28,29)30/h2-7,12,17H,8-11,13-14H2,1H3,(H,35,36,38).

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

3-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-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 614.57 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-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 135441403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).