oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one

C26H29F3N2O5 — CID 71523076

IUPACoxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one
SMILESO=C(O)C(=O)O.O=C1CCCCN1c1ccccc1CCN1CCC(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C24H27F3N2O.C2H2O4/c25-24(26,27)21-9-3-2-8-20(21)19-13-16-28(17-19)15-12-18-7-1-4-10-22(18)29-14-6-5-11-23(29)30;3-1(4)2(5)6/h1-4,7-10,19H,5-6,11-17H2;(H,3,4)(H,5,6)
InChIKeyMWKWTIOMOJEYCL-UHFFFAOYSA-N
MW506.52 g/mol
LogP4.41
Rot. Bonds5

About oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one

oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one (PubChem CID 71523076) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Nameoxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one
PubChem CID71523076
Molecular FormulaC26H29F3N2O5
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Nameoxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one
SMILESO=C(O)C(=O)O.O=C1CCCCN1c1ccccc1CCN1CCC(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C24H27F3N2O.C2H2O4/c25-24(26,27)21-9-3-2-8-20(21)19-13-16-28(17-19)15-12-18-7-1-4-10-22(18)29-14-6-5-11-23(29)30;3-1(4)2(5)6/h1-4,7-10,19H,5-6,11-17H2;(H,3,4)(H,5,6)
InChIKeyMWKWTIOMOJEYCL-UHFFFAOYSA-N
XLogP4.41
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one?
The IUPAC name of oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one (CID 71523076) is oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one.
What is the SMILES notation for oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one?
The canonical SMILES for oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one is O=C(O)C(=O)O.O=C1CCCCN1c1ccccc1CCN1CCC(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one?
The InChIKey is MWKWTIOMOJEYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O.C2H2O4/c25-24(26,27)21-9-3-2-8-20(21)19-13-16-28(17-19)15-12-18-7-1-4-10-22(18)29-14-6-5-11-23(29)30;3-1(4)2(5)6/h1-4,7-10,19H,5-6,11-17H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one?
oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one has a molecular weight of 506.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one is sourced from PubChem (CID 71523076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).