3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one

C19H15F3N2O3 — CID 46081499

IUPAC3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(F)c(F)c1)N1CCC(n2c(=O)oc3ccc(F)cc32)CC1
InChIInChI=1S/C19H15F3N2O3/c20-12-2-4-17-16(10-12)24(19(26)27-17)13-5-7-23(8-6-13)18(25)11-1-3-14(21)15(22)9-11/h1-4,9-10,13H,5-8H2
InChIKeyVVILFOZBCICMGA-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.49
Rot. Bonds2

About 3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one

3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one (PubChem CID 46081499) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is 3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one
PubChem CID46081499
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(F)c(F)c1)N1CCC(n2c(=O)oc3ccc(F)cc32)CC1
InChIInChI=1S/C19H15F3N2O3/c20-12-2-4-17-16(10-12)24(19(26)27-17)13-5-7-23(8-6-13)18(25)11-1-3-14(21)15(22)9-11/h1-4,9-10,13H,5-8H2
InChIKeyVVILFOZBCICMGA-UHFFFAOYSA-N
XLogP3.49
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate
CID 71958328
3-cyclopentyl-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82479715
5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one
CID 46085813
3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one
CID 92760991
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
CID 46081488
1-(3,4-difluorobenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 110350822
[4-(3,4-difluorophenoxy)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 84561785
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
N-cyclopropyl-1-(3,4-difluorobenzoyl)piperidine-4-carboxamide
CID 113002549

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one (CID 46081499) is 3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one is O=C(c1ccc(F)c(F)c1)N1CCC(n2c(=O)oc3ccc(F)cc32)CC1.
What is the InChIKey of 3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one?
The InChIKey is VVILFOZBCICMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c20-12-2-4-17-16(10-12)24(19(26)27-17)13-5-7-23(8-6-13)18(25)11-1-3-14(21)15(22)9-11/h1-4,9-10,13H,5-8H2.
What are the key properties of 3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one?
3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one has a molecular weight of 376.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one is sourced from PubChem (CID 46081499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).