2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid

C23H22F4N2O7 — CID 157447513

IUPAC2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid
SMILESCN1CCC(OC(c2nc3ccccc3o2)c2cc(OC(F)(F)F)ccc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H20F4N2O3.C2H2O4/c1-27-10-8-13(9-11-27)28-19(20-26-17-4-2-3-5-18(17)29-20)15-12-14(6-7-16(15)22)30-21(23,24)25;3-1(4)2(5)6/h2-7,12-13,19H,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyBSKCXIYPBXWSSK-UHFFFAOYSA-N
MW514.43 g/mol
LogP4.22
Rot. Bonds5

About 2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid

2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid (PubChem CID 157447513) has the molecular formula C23H22F4N2O7 and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid.

Molecular Properties

Compound Name2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid
PubChem CID157447513
Molecular FormulaC23H22F4N2O7
Molecular Weight514.43 g/mol
Exact Mass514.14
IUPAC Name2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid
SMILESCN1CCC(OC(c2nc3ccccc3o2)c2cc(OC(F)(F)F)ccc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H20F4N2O3.C2H2O4/c1-27-10-8-13(9-11-27)28-19(20-26-17-4-2-3-5-18(17)29-20)15-12-14(6-7-16(15)22)30-21(23,24)25;3-1(4)2(5)6/h2-7,12-13,19H,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyBSKCXIYPBXWSSK-UHFFFAOYSA-N
XLogP4.22
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dichlorophenyl)-[2-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-1-methylpiperidine
CID 72694622
2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid
CID 118862512
2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67511866
2-[(2,6-difluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid
CID 159864717
2-[(2,5-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512981
2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole
CID 158169985
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46402789
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate
CID 56947871
2-[(3-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 66836132
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 162805835
2-[[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methoxy]-2-oxoacetic acid
CID 66836153
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 99780940

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid?
The IUPAC name of 2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid (CID 157447513) is 2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid.
What is the SMILES notation for 2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid?
The canonical SMILES for 2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid is CN1CCC(OC(c2nc3ccccc3o2)c2cc(OC(F)(F)F)ccc2F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid?
The InChIKey is BSKCXIYPBXWSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O3.C2H2O4/c1-27-10-8-13(9-11-27)28-19(20-26-17-4-2-3-5-18(17)29-20)15-12-14(6-7-16(15)22)30-21(23,24)25;3-1(4)2(5)6/h2-7,12-13,19H,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid?
2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid has a molecular weight of 514.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole;oxalic acid is sourced from PubChem (CID 157447513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).