5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride

C29H31ClF2N2O3 — CID 14698756

IUPAC5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.O=C1OC(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CN1c1ccccc1
InChIInChI=1S/C29H30F2N2O3.ClH/c30-24-10-6-21(7-11-24)29(35,22-8-12-25(31)13-9-22)23-14-17-32(18-15-23)19-16-27-20-33(28(34)36-27)26-4-2-1-3-5-26;/h1-13,23,27,35H,14-20H2;1H
InChIKeyZEVYNTJFLUMSTJ-UHFFFAOYSA-N
MW529.03 g/mol
LogP5.75
Rot. Bonds7

About 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride

5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride (PubChem CID 14698756) has the molecular formula C29H31ClF2N2O3 and a molecular weight of 529.03 g/mol. Its IUPAC name is 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride
PubChem CID14698756
Molecular FormulaC29H31ClF2N2O3
Molecular Weight529.03 g/mol
Exact Mass528.20
IUPAC Name5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.O=C1OC(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CN1c1ccccc1
InChIInChI=1S/C29H30F2N2O3.ClH/c30-24-10-6-21(7-11-24)29(35,22-8-12-25(31)13-9-22)23-14-17-32(18-15-23)19-16-27-20-33(28(34)36-27)26-4-2-1-3-5-26;/h1-13,23,27,35H,14-20H2;1H
InChIKeyZEVYNTJFLUMSTJ-UHFFFAOYSA-N
XLogP5.75
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.03
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride?
The IUPAC name of 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride (CID 14698756) is 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride.
What is the SMILES notation for 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride?
The canonical SMILES for 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride is Cl.O=C1OC(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CN1c1ccccc1.
What is the InChIKey of 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride?
The InChIKey is ZEVYNTJFLUMSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O3.ClH/c30-24-10-6-21(7-11-24)29(35,22-8-12-25(31)13-9-22)23-14-17-32(18-15-23)19-16-27-20-33(28(34)36-27)26-4-2-1-3-5-26;/h1-13,23,27,35H,14-20H2;1H.
What are the key properties of 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride?
5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride has a molecular weight of 529.03 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride is sourced from PubChem (CID 14698756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).