1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one

C17H19F2N3O2 — CID 126899942

IUPAC1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
SMILESO=C1CC(CF)CN1C1CCN(c2nc3ccc(F)cc3o2)CC1
InChIInChI=1S/C17H19F2N3O2/c18-9-11-7-16(23)22(10-11)13-3-5-21(6-4-13)17-20-14-2-1-12(19)8-15(14)24-17/h1-2,8,11,13H,3-7,9-10H2
InChIKeyYUGDUCPVKLSPMX-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.75
Rot. Bonds3

About 1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one

1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one (PubChem CID 126899942) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
PubChem CID126899942
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
SMILESO=C1CC(CF)CN1C1CCN(c2nc3ccc(F)cc3o2)CC1
InChIInChI=1S/C17H19F2N3O2/c18-9-11-7-16(23)22(10-11)13-3-5-21(6-4-13)17-20-14-2-1-12(19)8-15(14)24-17/h1-2,8,11,13H,3-7,9-10H2
InChIKeyYUGDUCPVKLSPMX-UHFFFAOYSA-N
XLogP2.75
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
The IUPAC name of 1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one (CID 126899942) is 1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one is O=C1CC(CF)CN1C1CCN(c2nc3ccc(F)cc3o2)CC1.
What is the InChIKey of 1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
The InChIKey is YUGDUCPVKLSPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c18-9-11-7-16(23)22(10-11)13-3-5-21(6-4-13)17-20-14-2-1-12(19)8-15(14)24-17/h1-2,8,11,13H,3-7,9-10H2.
What are the key properties of 1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one has a molecular weight of 335.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 126899942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).