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

C27H32F2N2O7 — CID 19836705

IUPAC5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid
SMILESCC1C(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC(=O)N1C.O=C(O)C(=O)O
InChIInChI=1S/C25H30F2N2O3.C2H2O4/c1-17-23(32-24(30)28(17)2)13-16-29-14-11-20(12-15-29)25(31,18-3-7-21(26)8-4-18)19-5-9-22(27)10-6-19;3-1(4)2(5)6/h3-10,17,20,23,31H,11-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNYZGHZVXRKSMEC-UHFFFAOYSA-N
MW534.56 g/mol
LogP3.30
Rot. Bonds6

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

5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid (PubChem CID 19836705) has the molecular formula C27H32F2N2O7 and a molecular weight of 534.56 g/mol. Its IUPAC name is 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid.

Molecular Properties

Compound Name5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid
PubChem CID19836705
Molecular FormulaC27H32F2N2O7
Molecular Weight534.56 g/mol
Exact Mass534.22
IUPAC Name5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid
SMILESCC1C(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC(=O)N1C.O=C(O)C(=O)O
InChIInChI=1S/C25H30F2N2O3.C2H2O4/c1-17-23(32-24(30)28(17)2)13-16-29-14-11-20(12-15-29)25(31,18-3-7-21(26)8-4-18)19-5-9-22(27)10-6-19;3-1(4)2(5)6/h3-10,17,20,23,31H,11-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNYZGHZVXRKSMEC-UHFFFAOYSA-N
XLogP3.30
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid?
The IUPAC name of 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid (CID 19836705) is 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid.
What is the SMILES notation for 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid?
The canonical SMILES for 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid is CC1C(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC(=O)N1C.O=C(O)C(=O)O.
What is the InChIKey of 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid?
The InChIKey is NYZGHZVXRKSMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O3.C2H2O4/c1-17-23(32-24(30)28(17)2)13-16-29-14-11-20(12-15-29)25(31,18-3-7-21(26)8-4-18)19-5-9-22(27)10-6-19;3-1(4)2(5)6/h3-10,17,20,23,31H,11-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid?
5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid has a molecular weight of 534.56 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid is sourced from PubChem (CID 19836705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).