(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C21H21F4NO4 — CID 69082279

IUPAC(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)Oc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F4NO4/c1-12(2)29-18-5-3-4-15(22)19(18)16-10-17(27)20(28)26(16)11-13-6-8-14(9-7-13)30-21(23,24)25/h3-9,12,16-17,27H,10-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyMFPPCBZFUKRQFC-DLBZAZTESA-N
MW427.39 g/mol
LogP4.35
Rot. Bonds6

About (3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082279) has the molecular formula C21H21F4NO4 and a molecular weight of 427.39 g/mol. Its IUPAC name is (3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69082279
Molecular FormulaC21H21F4NO4
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Name(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)Oc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F4NO4/c1-12(2)29-18-5-3-4-15(22)19(18)16-10-17(27)20(28)26(16)11-13-6-8-14(9-7-13)30-21(23,24)25/h3-9,12,16-17,27H,10-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyMFPPCBZFUKRQFC-DLBZAZTESA-N
XLogP4.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083541
5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083631
(3S,5S)-3-fluoro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080086
(3S,5S)-3-chloro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082773
(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082408
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082545
(3S,5S)-3-amino-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 118731951
6-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
CID 69083745
5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69085153
(3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 123533148
4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole
CID 141328719
(3S,5R)-3-chloro-5-(6-ethoxy-2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 123526107

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082279) is (3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CC(C)Oc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is MFPPCBZFUKRQFC-DLBZAZTESA-N. The full InChI is InChI=1S/C21H21F4NO4/c1-12(2)29-18-5-3-4-15(22)19(18)16-10-17(27)20(28)26(16)11-13-6-8-14(9-7-13)30-21(23,24)25/h3-9,12,16-17,27H,10-11H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 427.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).