6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride

C25H25ClF2N2O2 — CID 70245042

IUPAC6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
SMILESCl.Fc1ccc2c(C3CCN(CCCOc4cccc5ccc(F)cc45)CC3)noc2c1
InChIInChI=1S/C25H24F2N2O2.ClH/c26-19-6-5-17-3-1-4-23(22(17)15-19)30-14-2-11-29-12-9-18(10-13-29)25-21-8-7-20(27)16-24(21)31-28-25;/h1,3-8,15-16,18H,2,9-14H2;1H
InChIKeyYNAUJLPWQFZPNY-UHFFFAOYSA-N
MW458.94 g/mol
LogP6.33
Rot. Bonds6

About 6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride

6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride (PubChem CID 70245042) has the molecular formula C25H25ClF2N2O2 and a molecular weight of 458.94 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
PubChem CID70245042
Molecular FormulaC25H25ClF2N2O2
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
SMILESCl.Fc1ccc2c(C3CCN(CCCOc4cccc5ccc(F)cc45)CC3)noc2c1
InChIInChI=1S/C25H24F2N2O2.ClH/c26-19-6-5-17-3-1-4-23(22(17)15-19)30-14-2-11-29-12-9-18(10-13-29)25-21-8-7-20(27)16-24(21)31-28-25;/h1,3-8,15-16,18H,2,9-14H2;1H
InChIKeyYNAUJLPWQFZPNY-UHFFFAOYSA-N
XLogP6.33
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride?
The IUPAC name of 6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride (CID 70245042) is 6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride.
What is the SMILES notation for 6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride?
The canonical SMILES for 6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride is Cl.Fc1ccc2c(C3CCN(CCCOc4cccc5ccc(F)cc45)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride?
The InChIKey is YNAUJLPWQFZPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O2.ClH/c26-19-6-5-17-3-1-4-23(22(17)15-19)30-14-2-11-29-12-9-18(10-13-29)25-21-8-7-20(27)16-24(21)31-28-25;/h1,3-8,15-16,18H,2,9-14H2;1H.
What are the key properties of 6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride?
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride has a molecular weight of 458.94 g/mol, XLogP of 6.33, 6 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-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 70245042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).