3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

C20H18F3NO4 — CID 154613042

IUPAC3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1C[C@H]1CCCOC1
InChIInChI=1S/C20H18F3NO4/c21-20(22,23)28-16-6-3-14(4-7-16)15-5-8-18-17(10-15)24(19(25)27-18)11-13-2-1-9-26-12-13/h3-8,10,13H,1-2,9,11-12H2/t13-/m1/s1
InChIKeyOCUWQCCNRNVIDF-CYBMUJFWSA-N
MW393.36 g/mol
LogP4.59
Rot. Bonds4

About 3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (PubChem CID 154613042) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
PubChem CID154613042
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1C[C@H]1CCCOC1
InChIInChI=1S/C20H18F3NO4/c21-20(22,23)28-16-6-3-14(4-7-16)15-5-8-18-17(10-15)24(19(25)27-18)11-13-2-1-9-26-12-13/h3-8,10,13H,1-2,9,11-12H2/t13-/m1/s1
InChIKeyOCUWQCCNRNVIDF-CYBMUJFWSA-N
XLogP4.59
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704
tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 135304625
3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412754
2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one
CID 158105119
2-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-imidazole
CID 141415479
5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one
CID 118259004
1-(oxan-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 103643870
carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine
CID 158516149
5-tert-butyl-3-(cyclopropylmethyl)-1,3-benzoxazol-2-one
CID 118259001
3-[[(1R)-2,2-difluorocyclopropyl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412891
3-[(2,2-difluorocyclopropyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412739
1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 154050311

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (CID 154613042) is 3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1C[C@H]1CCCOC1.
What is the InChIKey of 3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The InChIKey is OCUWQCCNRNVIDF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F3NO4/c21-20(22,23)28-16-6-3-14(4-7-16)15-5-8-18-17(10-15)24(19(25)27-18)11-13-2-1-9-26-12-13/h3-8,10,13H,1-2,9,11-12H2/t13-/m1/s1.
What are the key properties of 3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one has a molecular weight of 393.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 154613042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).