2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C20H21F3N2O3 — CID 25070793

IUPAC2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)n2c(n1)OC(COc1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)17-10-18(26)24-19-25(17)11-16(28-19)12-27-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-10,13,16H,1-5,11-12H2
InChIKeyALFMXECNBUYFKL-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.15
Rot. Bonds4

About 2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 25070793) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID25070793
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)n2c(n1)OC(COc1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)17-10-18(26)24-19-25(17)11-16(28-19)12-27-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-10,13,16H,1-5,11-12H2
InChIKeyALFMXECNBUYFKL-UHFFFAOYSA-N
XLogP4.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 25070793) is 2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is O=c1cc(C(F)(F)F)n2c(n1)OC(COc1ccc(C3CCCCC3)cc1)C2.
What is the InChIKey of 2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ALFMXECNBUYFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c21-20(22,23)17-10-18(26)24-19-25(17)11-16(28-19)12-27-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-10,13,16H,1-5,11-12H2.
What are the key properties of 2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 394.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexylphenoxy)methyl]-5-(trifluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 25070793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).