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

C20H19ClF3N3O4 — CID 135524157

IUPAC3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C20H19ClF3N3O4/c1-10-16(30-18(25-10)11-2-4-12(5-3-11)20(22,23)24)9-29-13-6-7-14(15(21)8-13)17-26-19(28)31-27-17/h6-8,11-12H,2-5,9H2,1H3,(H,26,27,28)
InChIKeyNKOLERMXZIUXQF-UHFFFAOYSA-N
MW457.84 g/mol
LogP5.39
Rot. Bonds5

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

3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135524157) has the molecular formula C20H19ClF3N3O4 and a molecular weight of 457.84 g/mol. Its IUPAC name is 3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135524157
Molecular FormulaC20H19ClF3N3O4
Molecular Weight457.84 g/mol
Exact Mass457.10
IUPAC Name3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C20H19ClF3N3O4/c1-10-16(30-18(25-10)11-2-4-12(5-3-11)20(22,23)24)9-29-13-6-7-14(15(21)8-13)17-26-19(28)31-27-17/h6-8,11-12H,2-5,9H2,1H3,(H,26,27,28)
InChIKeyNKOLERMXZIUXQF-UHFFFAOYSA-N
XLogP5.39
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.84
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide
CID 59594742
5-[(3-Chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole
CID 70639205
2-chloro-N-hydroxy-4-{4-methyl-2-[2-(4-trifluoromethyl-phenyl)-ethyl]-oxazol-5-ylmethoxy}-benzamidine
CID 72334776
3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135524142
3-[2-methoxy-4-[1-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135961917
3-[2-chloro-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-3-phenylpropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136014622
3-(2-chloro-4-{4-methyl-2-[2-(4-trifluoromethyl-phenyl)-ethyl]-oxazol-5-ylmethoxy}phenyl)-4H-[1,2,4]oxadiazol-5-one
CID 136149936
3-[2-chloro-4-[[4-(2,2,2-trifluoroethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136150001
3-[2-[chloro-[4-(methoxymethyl)-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 140131867
3-[2-chloro-4-[[4-(methoxymethyl)-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 140530740
3-[2-methoxy-4-[1-[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 140530758
3-[2-chloro-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 140530760

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135524157) is 3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is Cc1nc(C2CCC(C(F)(F)F)CC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is NKOLERMXZIUXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O4/c1-10-16(30-18(25-10)11-2-4-12(5-3-11)20(22,23)24)9-29-13-6-7-14(15(21)8-13)17-26-19(28)31-27-17/h6-8,11-12H,2-5,9H2,1H3,(H,26,27,28).
What are the key properties of 3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 457.84 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135524157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).