1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one

C25H25F6NO2 — CID 10128086

IUPAC1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one
SMILESC[C@@H](OCC1(c2ccccc2)CC(N2CCCC2=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F6NO2/c1-16(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)34-15-23(18-6-3-2-4-7-18)13-21(14-23)32-9-5-8-22(32)33/h2-4,6-7,10-12,16,21H,5,8-9,13-15H2,1H3/t16-,21?,23?/m1/s1
InChIKeyJHDXXNTYBOADFV-SGZOKEPCSA-N
MW485.47 g/mol
LogP6.52
Rot. Bonds6

About 1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one

1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one (PubChem CID 10128086) has the molecular formula C25H25F6NO2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one
PubChem CID10128086
Molecular FormulaC25H25F6NO2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Name1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one
SMILESC[C@@H](OCC1(c2ccccc2)CC(N2CCCC2=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F6NO2/c1-16(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)34-15-23(18-6-3-2-4-7-18)13-21(14-23)32-9-5-8-22(32)33/h2-4,6-7,10-12,16,21H,5,8-9,13-15H2,1H3/t16-,21?,23?/m1/s1
InChIKeyJHDXXNTYBOADFV-SGZOKEPCSA-N
XLogP6.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one (CID 10128086) is 1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one is C[C@@H](OCC1(c2ccccc2)CC(N2CCCC2=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one?
The InChIKey is JHDXXNTYBOADFV-SGZOKEPCSA-N. The full InChI is InChI=1S/C25H25F6NO2/c1-16(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)34-15-23(18-6-3-2-4-7-18)13-21(14-23)32-9-5-8-22(32)33/h2-4,6-7,10-12,16,21H,5,8-9,13-15H2,1H3/t16-,21?,23?/m1/s1.
What are the key properties of 1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one?
1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one has a molecular weight of 485.47 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]pyrrolidin-2-one is sourced from PubChem (CID 10128086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).