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

C20H19ClF3N3O4 — CID 140530760

IUPAC3-[2-chloro-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1nc(C2(C(F)(F)F)CCCCC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C20H19ClF3N3O4/c1-11-15(30-17(25-11)19(20(22,23)24)7-3-2-4-8-19)10-29-12-5-6-13(14(21)9-12)16-26-18(28)31-27-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,26,27,28)
InChIKeyNRCLQTSXNRGUPP-UHFFFAOYSA-N
MW457.84 g/mol
LogP5.32
Rot. Bonds5

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

3-[2-chloro-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 140530760) 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-[1-(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-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID140530760
Molecular FormulaC20H19ClF3N3O4
Molecular Weight457.84 g/mol
Exact Mass457.10
IUPAC Name3-[2-chloro-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1nc(C2(C(F)(F)F)CCCCC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C20H19ClF3N3O4/c1-11-15(30-17(25-11)19(20(22,23)24)7-3-2-4-8-19)10-29-12-5-6-13(14(21)9-12)16-26-18(28)31-27-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,26,27,28)
InChIKeyNRCLQTSXNRGUPP-UHFFFAOYSA-N
XLogP5.32
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 ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[4-methyl-2-[1-(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-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 140530760) is 3-[2-chloro-4-[[4-methyl-2-[1-(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-[1-(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-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is Cc1nc(C2(C(F)(F)F)CCCCC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is NRCLQTSXNRGUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O4/c1-11-15(30-17(25-11)19(20(22,23)24)7-3-2-4-8-19)10-29-12-5-6-13(14(21)9-12)16-26-18(28)31-27-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,26,27,28).
What are the key properties of 3-[2-chloro-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[[4-methyl-2-[1-(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 5.32, 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-[1-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 140530760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).