(3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C20H18ClF4NO3 — CID 69082542

IUPAC(3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(Cl)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF4NO3/c1-2-28-17-5-3-4-14(21)18(17)16-10-15(22)19(27)26(16)11-12-6-8-13(9-7-12)29-20(23,24)25/h3-9,15-16H,2,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyAIMZGLHDJDQGPJ-HOTGVXAUSA-N
MW431.81 g/mol
LogP5.45
Rot. Bonds6

About (3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

(3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082542) has the molecular formula C20H18ClF4NO3 and a molecular weight of 431.81 g/mol. Its IUPAC name is (3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69082542
Molecular FormulaC20H18ClF4NO3
Molecular Weight431.81 g/mol
Exact Mass431.09
IUPAC Name(3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(Cl)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF4NO3/c1-2-28-17-5-3-4-14(21)18(17)16-10-15(22)19(27)26(16)11-12-6-8-13(9-7-12)29-20(23,24)25/h3-9,15-16H,2,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyAIMZGLHDJDQGPJ-HOTGVXAUSA-N
XLogP5.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-Chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
CID 69082665
3-(4-Chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid
CID 90015194
(2S,4S)-1-[[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
CID 156087785
1-[[3-Chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one
CID 69080085
(3S,5S)-3-fluoro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080086
(3S,5S)-3-fluoro-5-(2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080119
(3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080847
(3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080867
(3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69081032
(3S,5S)-5-(2-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69081647
(3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69081713
(3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69081827

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082542) is (3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CCOc1cccc(Cl)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is AIMZGLHDJDQGPJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H18ClF4NO3/c1-2-28-17-5-3-4-14(21)18(17)16-10-15(22)19(27)26(16)11-12-6-8-13(9-7-12)29-20(23,24)25/h3-9,15-16H,2,10-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 431.81 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).