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

C28H28F2N2O — CID 13078366

IUPAC3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc(C(CCCN2CCC(c3noc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H28F2N2O/c29-23-11-7-20(8-12-23)25(21-9-13-24(30)14-10-21)5-3-17-32-18-15-22(16-19-32)28-26-4-1-2-6-27(26)33-31-28/h1-2,4,6-14,22,25H,3,5,15-19H2
InChIKeyIGICVRPQHYYVLH-UHFFFAOYSA-N
MW446.54 g/mol
LogP6.90
Rot. Bonds7

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

3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 13078366) has the molecular formula C28H28F2N2O and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID13078366
Molecular FormulaC28H28F2N2O
Molecular Weight446.54 g/mol
Exact Mass446.22
IUPAC Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc(C(CCCN2CCC(c3noc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H28F2N2O/c29-23-11-7-20(8-12-23)25(21-9-13-24(30)14-10-21)5-3-17-32-18-15-22(16-19-32)28-26-4-1-2-6-27(26)33-31-28/h1-2,4,6-14,22,25H,3,5,15-19H2
InChIKeyIGICVRPQHYYVLH-UHFFFAOYSA-N
XLogP6.90
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole (CID 13078366) is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole is Fc1ccc(C(CCCN2CCC(c3noc4ccccc34)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is IGICVRPQHYYVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O/c29-23-11-7-20(8-12-23)25(21-9-13-24(30)14-10-21)5-3-17-32-18-15-22(16-19-32)28-26-4-1-2-6-27(26)33-31-28/h1-2,4,6-14,22,25H,3,5,15-19H2.
What are the key properties of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole?
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 446.54 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 13078366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).