(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one

C26H24F3NO4 — CID 139095353

IUPAC(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@](O)(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C26H24F3NO4/c27-26(28,29)25(32)23(34-18-21-14-8-3-9-15-21)22(33-17-20-12-6-2-7-13-20)24(31)30(25)16-19-10-4-1-5-11-19/h1-15,22-23,32H,16-18H2/t22-,23-,25-/m1/s1
InChIKeyNJNVTIVTZCGZLR-VDKIKQQVSA-N
MW471.48 g/mol
LogP4.45
Rot. Bonds8

About (3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one

(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 139095353) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is (3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one
PubChem CID139095353
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@](O)(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C26H24F3NO4/c27-26(28,29)25(32)23(34-18-21-14-8-3-9-15-21)22(33-17-20-12-6-2-7-13-20)24(31)30(25)16-19-10-4-1-5-11-19/h1-15,22-23,32H,16-18H2/t22-,23-,25-/m1/s1
InChIKeyNJNVTIVTZCGZLR-VDKIKQQVSA-N
XLogP4.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 24767024
(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
(4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
CID 53230760
(3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one
CID 102175178
(3R,4S)-1-benzyl-4-ethenyl-3-phenylmethoxyazetidin-2-one
CID 101115524
(3R,4R)-5-[(E)-hept-4-enyl]-5-hydroxy-1-methyl-3,4-bis(phenylmethoxy)pyrrolidin-2-one
CID 15685619
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one
CID 14835478
(2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 101473210
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 50918033
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of (3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one (CID 139095353) is (3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one is O=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@](O)(C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of (3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is NJNVTIVTZCGZLR-VDKIKQQVSA-N. The full InChI is InChI=1S/C26H24F3NO4/c27-26(28,29)25(32)23(34-18-21-14-8-3-9-15-21)22(33-17-20-12-6-2-7-13-20)24(31)30(25)16-19-10-4-1-5-11-19/h1-15,22-23,32H,16-18H2/t22-,23-,25-/m1/s1.
What are the key properties of (3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one?
(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 471.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 139095353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).