3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one

C28H28F2N2O2 — CID 10115634

IUPAC3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H28F2N2O2/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-31-18-15-24(16-19-31)32-26-5-1-2-6-27(26)34-28(32)33/h1-2,5-14,24-25H,3-4,15-19H2
InChIKeyQVHACLVZKFBMLI-UHFFFAOYSA-N
MW462.54 g/mol
LogP6.12
Rot. Bonds7

About 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one

3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (PubChem CID 10115634) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
PubChem CID10115634
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H28F2N2O2/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-31-18-15-24(16-19-31)32-26-5-1-2-6-27(26)34-28(32)33/h1-2,5-14,24-25H,3-4,15-19H2
InChIKeyQVHACLVZKFBMLI-UHFFFAOYSA-N
XLogP6.12
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (CID 10115634) is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The InChIKey is QVHACLVZKFBMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-31-18-15-24(16-19-31)32-26-5-1-2-6-27(26)34-28(32)33/h1-2,5-14,24-25H,3-4,15-19H2.
What are the key properties of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one has a molecular weight of 462.54 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 10115634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).