1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one

C36H34F2N2O3 — CID 67358055

IUPAC1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C36H34F2N2O3/c37-31-15-11-28(12-16-31)36(43,29-13-17-32(38)18-14-29)30-19-22-39(23-20-30)33(41)25-40-24-21-35(34(40)42,26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-18,30,43H,19-25H2
InChIKeyKNOGRFBVQOTAPR-UHFFFAOYSA-N
MW580.68 g/mol
LogP5.66
Rot. Bonds7

About 1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one

1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one (PubChem CID 67358055) has the molecular formula C36H34F2N2O3 and a molecular weight of 580.68 g/mol. Its IUPAC name is 1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one
PubChem CID67358055
Molecular FormulaC36H34F2N2O3
Molecular Weight580.68 g/mol
Exact Mass580.25
IUPAC Name1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C36H34F2N2O3/c37-31-15-11-28(12-16-31)36(43,29-13-17-32(38)18-14-29)30-19-22-39(23-20-30)33(41)25-40-24-21-35(34(40)42,26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-18,30,43H,19-25H2
InChIKeyKNOGRFBVQOTAPR-UHFFFAOYSA-N
XLogP5.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one (CID 67358055) is 1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one is O=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
The InChIKey is KNOGRFBVQOTAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N2O3/c37-31-15-11-28(12-16-31)36(43,29-13-17-32(38)18-14-29)30-19-22-39(23-20-30)33(41)25-40-24-21-35(34(40)42,26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-18,30,43H,19-25H2.
What are the key properties of 1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one has a molecular weight of 580.68 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one is sourced from PubChem (CID 67358055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).