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

C21H19F6NO3 — CID 44560833

IUPAC(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC(O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO3/c1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(29)18(30)28-19)14-5-3-2-4-6-14/h2-9,12,17,29H,10-11H2,1H3,(H,28,30)/t12-,17?,19-/m1/s1
InChIKeyIWCIFSUKOATETE-AZOXIEDXSA-N
MW447.38 g/mol
LogP4.58
Rot. Bonds5

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

(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one (PubChem CID 44560833) has the molecular formula C21H19F6NO3 and a molecular weight of 447.38 g/mol. Its IUPAC name is (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one
PubChem CID44560833
Molecular FormulaC21H19F6NO3
Molecular Weight447.38 g/mol
Exact Mass447.13
IUPAC Name(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC(O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO3/c1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(29)18(30)28-19)14-5-3-2-4-6-14/h2-9,12,17,29H,10-11H2,1H3,(H,28,30)/t12-,17?,19-/m1/s1
InChIKeyIWCIFSUKOATETE-AZOXIEDXSA-N
XLogP4.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one (CID 44560833) is (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one is C[C@@H](OC[C@@]1(c2ccccc2)CC(O)C(=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]-3-hydroxy-5-phenylpyrrolidin-2-one?
The InChIKey is IWCIFSUKOATETE-AZOXIEDXSA-N. The full InChI is InChI=1S/C21H19F6NO3/c1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(29)18(30)28-19)14-5-3-2-4-6-14/h2-9,12,17,29H,10-11H2,1H3,(H,28,30)/t12-,17?,19-/m1/s1.
What are the key properties of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one?
(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one has a molecular weight of 447.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 44560833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).