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

C25H26F6N2O2 — CID 44560832

IUPAC(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N2CCCC2)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-7-3-2-4-8-18)14-21(22(34)32-23)33-9-5-6-10-33/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1
InChIKeyLISRBXCIODAVII-XORNHQRDSA-N
MW500.48 g/mol
LogP5.68
Rot. Bonds6

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

(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one (PubChem CID 44560832) has the molecular formula C25H26F6N2O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one
PubChem CID44560832
Molecular FormulaC25H26F6N2O2
Molecular Weight500.48 g/mol
Exact Mass500.19
IUPAC Name(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N2CCCC2)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-7-3-2-4-8-18)14-21(22(34)32-23)33-9-5-6-10-33/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1
InChIKeyLISRBXCIODAVII-XORNHQRDSA-N
XLogP5.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one (CID 44560832) is (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one is C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N2CCCC2)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one?
The InChIKey is LISRBXCIODAVII-XORNHQRDSA-N. The full InChI is InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-7-3-2-4-8-18)14-21(22(34)32-23)33-9-5-6-10-33/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1.
What are the key properties of (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one?
(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one has a molecular weight of 500.48 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-3-pyrrolidin-1-ylpyrrolidin-2-one is sourced from PubChem (CID 44560832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).