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

C21H19F6NO2 — CID 10194796

IUPAC(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO2/c1-13(14-9-16(20(22,23)24)11-17(10-14)21(25,26)27)30-12-19(8-7-18(29)28-19)15-5-3-2-4-6-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,28,29)/t13-,19-/m1/s1
InChIKeySFOWLACMCFEDLL-BFUOFWGJSA-N
MW431.38 g/mol
LogP5.61
Rot. Bonds5

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

(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one (PubChem CID 10194796) has the molecular formula C21H19F6NO2 and a molecular weight of 431.38 g/mol. Its IUPAC name is (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one
PubChem CID10194796
Molecular FormulaC21H19F6NO2
Molecular Weight431.38 g/mol
Exact Mass431.13
IUPAC Name(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO2/c1-13(14-9-16(20(22,23)24)11-17(10-14)21(25,26)27)30-12-19(8-7-18(29)28-19)15-5-3-2-4-6-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,28,29)/t13-,19-/m1/s1
InChIKeySFOWLACMCFEDLL-BFUOFWGJSA-N
XLogP5.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one (CID 10194796) is (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one is C[C@@H](OC[C@@]1(c2ccccc2)CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one?
The InChIKey is SFOWLACMCFEDLL-BFUOFWGJSA-N. The full InChI is InChI=1S/C21H19F6NO2/c1-13(14-9-16(20(22,23)24)11-17(10-14)21(25,26)27)30-12-19(8-7-18(29)28-19)15-5-3-2-4-6-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,28,29)/t13-,19-/m1/s1.
What are the key properties of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one?
(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one has a molecular weight of 431.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 10194796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).