6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid

C27H32F2N2O7 — CID 14698767

IUPAC6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid
SMILESCN1CCC(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O.O=C(O)C(=O)O
InChIInChI=1S/C25H30F2N2O3.C2H2O4/c1-28-14-12-23(32-24(28)30)13-17-29-15-10-20(11-16-29)25(31,18-2-6-21(26)7-3-18)19-4-8-22(27)9-5-19;3-1(4)2(5)6/h2-9,20,23,31H,10-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyIUWDLGTYNVZUJE-UHFFFAOYSA-N
MW534.56 g/mol
LogP3.30
Rot. Bonds6

About 6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid

6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid (PubChem CID 14698767) has the molecular formula C27H32F2N2O7 and a molecular weight of 534.56 g/mol. Its IUPAC name is 6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid.

Molecular Properties

Compound Name6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid
PubChem CID14698767
Molecular FormulaC27H32F2N2O7
Molecular Weight534.56 g/mol
Exact Mass534.22
IUPAC Name6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid
SMILESCN1CCC(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O.O=C(O)C(=O)O
InChIInChI=1S/C25H30F2N2O3.C2H2O4/c1-28-14-12-23(32-24(28)30)13-17-29-15-10-20(11-16-29)25(31,18-2-6-21(26)7-3-18)19-4-8-22(27)9-5-19;3-1(4)2(5)6/h2-9,20,23,31H,10-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyIUWDLGTYNVZUJE-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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Related Compounds

3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid
CID 14698759
5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3,4-dimethyl-1,3-oxazolidin-2-one;oxalic acid
CID 19836705
5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-ethyl-1,3-oxazolidin-2-one
CID 14698760
5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazolidin-2-one
CID 19836727
5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-phenyl-1,3-oxazolidin-2-one;hydrochloride
CID 14698756
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
5-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]pentyl N-methylcarbamate
CID 15042256
1-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
CID 14698741
1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione
CID 19937401
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
CID 14407099
2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
CID 19983080
[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 4678685

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid?
The IUPAC name of 6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid (CID 14698767) is 6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid.
What is the SMILES notation for 6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid?
The canonical SMILES for 6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid is CN1CCC(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O.O=C(O)C(=O)O.
What is the InChIKey of 6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid?
The InChIKey is IUWDLGTYNVZUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O3.C2H2O4/c1-28-14-12-23(32-24(28)30)13-17-29-15-10-20(11-16-29)25(31,18-2-6-21(26)7-3-18)19-4-8-22(27)9-5-19;3-1(4)2(5)6/h2-9,20,23,31H,10-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid?
6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-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 6-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazinan-2-one;oxalic acid is sourced from PubChem (CID 14698767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).