6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride

C28H27ClF4N2O2 — CID 56598994

IUPAC6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
SMILESCl.Fc1ccc2c(C3CCN(CCC(Oc4ccc(C(F)(F)F)cc4)c4ccccc4)CC3)noc2c1
InChIInChI=1S/C28H26F4N2O2.ClH/c29-22-8-11-24-26(18-22)36-33-27(24)20-12-15-34(16-13-20)17-14-25(19-4-2-1-3-5-19)35-23-9-6-21(7-10-23)28(30,31)32;/h1-11,18,20,25H,12-17H2;1H
InChIKeyKSXAECZZHSVMDX-UHFFFAOYSA-N
MW534.98 g/mol
LogP7.80
Rot. Bonds7

About 6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride

6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride (PubChem CID 56598994) has the molecular formula C28H27ClF4N2O2 and a molecular weight of 534.98 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
PubChem CID56598994
Molecular FormulaC28H27ClF4N2O2
Molecular Weight534.98 g/mol
Exact Mass534.17
IUPAC Name6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
SMILESCl.Fc1ccc2c(C3CCN(CCC(Oc4ccc(C(F)(F)F)cc4)c4ccccc4)CC3)noc2c1
InChIInChI=1S/C28H26F4N2O2.ClH/c29-22-8-11-24-26(18-22)36-33-27(24)20-12-15-34(16-13-20)17-14-25(19-4-2-1-3-5-19)35-23-9-6-21(7-10-23)28(30,31)32;/h1-11,18,20,25H,12-17H2;1H
InChIKeyKSXAECZZHSVMDX-UHFFFAOYSA-N
XLogP7.80
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.98
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride?
The IUPAC name of 6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride (CID 56598994) is 6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride.
What is the SMILES notation for 6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride?
The canonical SMILES for 6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride is Cl.Fc1ccc2c(C3CCN(CCC(Oc4ccc(C(F)(F)F)cc4)c4ccccc4)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride?
The InChIKey is KSXAECZZHSVMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N2O2.ClH/c29-22-8-11-24-26(18-22)36-33-27(24)20-12-15-34(16-13-20)17-14-25(19-4-2-1-3-5-19)35-23-9-6-21(7-10-23)28(30,31)32;/h1-11,18,20,25H,12-17H2;1H.
What are the key properties of 6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride?
6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride has a molecular weight of 534.98 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 56598994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).