1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one

C38H34F6N2O3 — CID 45274307

IUPAC1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCC(C(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C38H34F6N2O3/c39-37(40,41)31-15-7-13-29(23-31)36(49,30-14-8-16-32(24-30)38(42,43)44)28-17-20-45(21-18-28)33(47)25-46-22-19-35(34(46)48,26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-16,23-24,28,49H,17-22,25H2
InChIKeyAALYFJXTUJBYQJ-UHFFFAOYSA-N
MW680.69 g/mol
LogP7.42
Rot. Bonds7

About 1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one

1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one (PubChem CID 45274307) has the molecular formula C38H34F6N2O3 and a molecular weight of 680.69 g/mol. Its IUPAC name is 1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one
PubChem CID45274307
Molecular FormulaC38H34F6N2O3
Molecular Weight680.69 g/mol
Exact Mass680.25
IUPAC Name1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCC(C(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C38H34F6N2O3/c39-37(40,41)31-15-7-13-29(23-31)36(49,30-14-8-16-32(24-30)38(42,43)44)28-17-20-45(21-18-28)33(47)25-46-22-19-35(34(46)48,26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-16,23-24,28,49H,17-22,25H2
InChIKeyAALYFJXTUJBYQJ-UHFFFAOYSA-N
XLogP7.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.69
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one (CID 45274307) is 1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one is O=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCC(C(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
The InChIKey is AALYFJXTUJBYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F6N2O3/c39-37(40,41)31-15-7-13-29(23-31)36(49,30-14-8-16-32(24-30)38(42,43)44)28-17-20-45(21-18-28)33(47)25-46-22-19-35(34(46)48,26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-16,23-24,28,49H,17-22,25H2.
What are the key properties of 1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one has a molecular weight of 680.69 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one is sourced from PubChem (CID 45274307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).