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

C29H31ClF2N2O3 — CID 14698756

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 Name: 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride
• PubChem CID: 14698756
• Molecular Formula: C29H31ClF2N2O3
• Molecular Weight: 529.03 g/mol
• Exact Mass: 528.20
• IUPAC Name: 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride
• SMILES: Cl.O=C1OC(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CN1c1ccccc1
• InChI: 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
• InChIKey: ZEVYNTJFLUMSTJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.03
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).