3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole

C28H27F3N2O — CID 13078370

IUPAC3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole
SMILESFc1ccc(C(CCCN2CCC(c3noc4ccc(F)cc34)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H27F3N2O/c29-22-7-3-19(4-8-22)25(20-5-9-23(30)10-6-20)2-1-15-33-16-13-21(14-17-33)28-26-18-24(31)11-12-27(26)34-32-28/h3-12,18,21,25H,1-2,13-17H2
InChIKeyFVQOFXJPTWIAFY-UHFFFAOYSA-N
MW464.53 g/mol
LogP7.04
Rot. Bonds7

About 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole

3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole (PubChem CID 13078370) has the molecular formula C28H27F3N2O and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole
PubChem CID13078370
Molecular FormulaC28H27F3N2O
Molecular Weight464.53 g/mol
Exact Mass464.21
IUPAC Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole
SMILESFc1ccc(C(CCCN2CCC(c3noc4ccc(F)cc34)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H27F3N2O/c29-22-7-3-19(4-8-22)25(20-5-9-23(30)10-6-20)2-1-15-33-16-13-21(14-17-33)28-26-18-24(31)11-12-27(26)34-32-28/h3-12,18,21,25H,1-2,13-17H2
InChIKeyFVQOFXJPTWIAFY-UHFFFAOYSA-N
XLogP7.04
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 57.04
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]-5-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole (CID 13078370) is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole is Fc1ccc(C(CCCN2CCC(c3noc4ccc(F)cc34)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole?
The InChIKey is FVQOFXJPTWIAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O/c29-22-7-3-19(4-8-22)25(20-5-9-23(30)10-6-20)2-1-15-33-16-13-21(14-17-33)28-26-18-24(31)11-12-27(26)34-32-28/h3-12,18,21,25H,1-2,13-17H2.
What are the key properties of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole?
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole has a molecular weight of 464.53 g/mol, XLogP of 7.04, 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]-5-fluoro-1,2-benzoxazole is sourced from PubChem (CID 13078370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).