3-[2-(difluoromethoxy)-5-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

C29H31F9N4O4S — CID 140530737

IUPAC3-[2-(difluoromethoxy)-5-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
SMILESCCC(Oc1cc(OC(F)F)c(-c2noc(=O)[nH]2)cc1F)c1sc(C2(C(F)(F)F)CCCCC2)nc1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H31F9N4O4S/c1-2-19(44-21-13-20(45-25(31)32)16(12-17(21)30)23-40-26(43)46-41-23)22-18(14-42-10-6-15(7-11-42)28(33,34)35)39-24(47-22)27(29(36,37)38)8-4-3-5-9-27/h12-13,15,19,25H,2-11,14H2,1H3,(H,40,41,43)
InChIKeyINBYAAYNSSYVLF-UHFFFAOYSA-N
MW702.64 g/mol
LogP8.30
Rot. Bonds10

About 3-[2-(difluoromethoxy)-5-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-(difluoromethoxy)-5-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 140530737) has the molecular formula C29H31F9N4O4S and a molecular weight of 702.64 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-5-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 Name3-[2-(difluoromethoxy)-5-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 CID140530737
Molecular FormulaC29H31F9N4O4S
Molecular Weight702.64 g/mol
Exact Mass702.19
IUPAC Name3-[2-(difluoromethoxy)-5-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
SMILESCCC(Oc1cc(OC(F)F)c(-c2noc(=O)[nH]2)cc1F)c1sc(C2(C(F)(F)F)CCCCC2)nc1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H31F9N4O4S/c1-2-19(44-21-13-20(45-25(31)32)16(12-17(21)30)23-40-26(43)46-41-23)22-18(14-42-10-6-15(7-11-42)28(33,34)35)39-24(47-22)27(29(36,37)38)8-4-3-5-9-27/h12-13,15,19,25H,2-11,14H2,1H3,(H,40,41,43)
InChIKeyINBYAAYNSSYVLF-UHFFFAOYSA-N
XLogP8.30
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.64
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-(difluoromethoxy)-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-5-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-(difluoromethoxy)-5-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 140530737) is 3-[2-(difluoromethoxy)-5-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-(difluoromethoxy)-5-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-(difluoromethoxy)-5-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(Oc1cc(OC(F)F)c(-c2noc(=O)[nH]2)cc1F)c1sc(C2(C(F)(F)F)CCCCC2)nc1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-[2-(difluoromethoxy)-5-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 INBYAAYNSSYVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F9N4O4S/c1-2-19(44-21-13-20(45-25(31)32)16(12-17(21)30)23-40-26(43)46-41-23)22-18(14-42-10-6-15(7-11-42)28(33,34)35)39-24(47-22)27(29(36,37)38)8-4-3-5-9-27/h12-13,15,19,25H,2-11,14H2,1H3,(H,40,41,43).
What are the key properties of 3-[2-(difluoromethoxy)-5-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-(difluoromethoxy)-5-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 702.64 g/mol, XLogP of 8.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-5-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 140530737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).