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

C28H31F7N4O3S — CID 140530730

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

3-[2-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 140530730) has the molecular formula C28H31F7N4O3S and a molecular weight of 636.63 g/mol. Its IUPAC name is 3-[2-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 140530730
• Molecular Formula: C28H31F7N4O3S
• Molecular Weight: 636.63 g/mol
• Exact Mass: 636.20
• IUPAC Name: 3-[2-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCC(Oc1ccc(-c2noc(=O)[nH]2)c(F)c1)c1sc(C2(C(F)(F)F)CCCCC2)nc1CN1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C28H31F7N4O3S/c1-2-21(41-17-6-7-18(19(29)14-17)23-37-25(40)42-38-23)22-20(15-39-12-8-16(9-13-39)27(30,31)32)36-24(43-22)26(28(33,34)35)10-4-3-5-11-26/h6-7,14,16,21H,2-5,8-13,15H2,1H3,(H,37,38,40)
• InChIKey: WHBJSNHREDBZQF-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.63
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 140530730) is 3-[2-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[2-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is CCC(Oc1ccc(-c2noc(=O)[nH]2)c(F)c1)c1sc(C2(C(F)(F)F)CCCCC2)nc1CN1CCC(C(F)(F)F)CC1.

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

The InChIKey is WHBJSNHREDBZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F7N4O3S/c1-2-21(41-17-6-7-18(19(29)14-17)23-37-25(40)42-38-23)22-20(15-39-12-8-16(9-13-39)27(30,31)32)36-24(43-22)26(28(33,34)35)10-4-3-5-11-26/h6-7,14,16,21H,2-5,8-13,15H2,1H3,(H,37,38,40).

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

3-[2-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 636.63 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 140530730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).