methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate

C21H18F2N2O5 — CID 71958328

IUPACmethyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)n(C3CCN(C(=O)c4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C21H18F2N2O5/c1-29-20(27)12-2-5-18-17(10-12)25(21(28)30-18)14-6-8-24(9-7-14)19(26)15-11-13(22)3-4-16(15)23/h2-5,10-11,14H,6-9H2,1H3
InChIKeySTBHGMWLAMGMJC-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.14
Rot. Bonds3

About methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate

methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate (PubChem CID 71958328) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate
PubChem CID71958328
Molecular FormulaC21H18F2N2O5
Molecular Weight416.38 g/mol
Exact Mass416.12
IUPAC Namemethyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)n(C3CCN(C(=O)c4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C21H18F2N2O5/c1-29-20(27)12-2-5-18-17(10-12)25(21(28)30-18)14-6-8-24(9-7-14)19(26)15-11-13(22)3-4-16(15)23/h2-5,10-11,14H,6-9H2,1H3
InChIKeySTBHGMWLAMGMJC-UHFFFAOYSA-N
XLogP3.14
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate (CID 71958328) is methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(=O)n(C3CCN(C(=O)c4cc(F)ccc4F)CC3)c2c1.
What is the InChIKey of methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate?
The InChIKey is STBHGMWLAMGMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c1-29-20(27)12-2-5-18-17(10-12)25(21(28)30-18)14-6-8-24(9-7-14)19(26)15-11-13(22)3-4-16(15)23/h2-5,10-11,14H,6-9H2,1H3.
What are the key properties of methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate?
methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate has a molecular weight of 416.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 71958328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).