(4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one

C21H18F7NO3 — CID 58718528

IUPAC(4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one
SMILESC[C@@H](O[C@@H](c1ccc(F)cc1)[C@@H]1NC(=O)C[C@@H]1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F7NO3/c1-10(12-6-13(20(23,24)25)8-14(7-12)21(26,27)28)32-19(11-2-4-15(22)5-3-11)18-16(30)9-17(31)29-18/h2-8,10,16,18-19,30H,9H2,1H3,(H,29,31)/t10-,16+,18-,19+/m1/s1
InChIKeyMIJFYEWFJQTTBO-ZGYAVEOUSA-N
MW465.37 g/mol
LogP4.93
Rot. Bonds5

About (4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one

(4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one (PubChem CID 58718528) has the molecular formula C21H18F7NO3 and a molecular weight of 465.37 g/mol. Its IUPAC name is (4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one
PubChem CID58718528
Molecular FormulaC21H18F7NO3
Molecular Weight465.37 g/mol
Exact Mass465.12
IUPAC Name(4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one
SMILESC[C@@H](O[C@@H](c1ccc(F)cc1)[C@@H]1NC(=O)C[C@@H]1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F7NO3/c1-10(12-6-13(20(23,24)25)8-14(7-12)21(26,27)28)32-19(11-2-4-15(22)5-3-11)18-16(30)9-17(31)29-18/h2-8,10,16,18-19,30H,9H2,1H3,(H,29,31)/t10-,16+,18-,19+/m1/s1
InChIKeyMIJFYEWFJQTTBO-ZGYAVEOUSA-N
XLogP4.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-hydroxy-5-phenylpyrrolidin-2-one
CID 44560833
1-((2R,3S,4R)-4-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 46881600
(6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-hydroxytetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881729
(6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-hydroxy-1-methyltetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881779
(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one
CID 10216965
Ethyl 4-benzyloxycarbonylamino-2,2-difluoro-3-hydroxy-5-phenylpentanoate
CID 10549370
benzyl N-(5-amino-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl)carbamate
CID 10667360
2-Amino-3-[(3R,4S)-3-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}oxy)-4-phenylpyrrolidin-1-yl]-3-oxopropan-1-ol
CID 11271797
(3S,5R)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one
CID 11533870
(3R,5R)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one
CID 11555579
(3S,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one
CID 11584414
(3R,5R)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one
CID 11598827

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one (CID 58718528) is (4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one is C[C@@H](O[C@@H](c1ccc(F)cc1)[C@@H]1NC(=O)C[C@@H]1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one?
The InChIKey is MIJFYEWFJQTTBO-ZGYAVEOUSA-N. The full InChI is InChI=1S/C21H18F7NO3/c1-10(12-6-13(20(23,24)25)8-14(7-12)21(26,27)28)32-19(11-2-4-15(22)5-3-11)18-16(30)9-17(31)29-18/h2-8,10,16,18-19,30H,9H2,1H3,(H,29,31)/t10-,16+,18-,19+/m1/s1.
What are the key properties of (4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one?
(4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one has a molecular weight of 465.37 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 58718528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).