(3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C20H18F5NO3 — CID 69080847

IUPAC(3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1c(F)cccc1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F5NO3/c1-2-28-18-14(4-3-5-15(18)21)17-10-16(22)19(27)26(17)11-12-6-8-13(9-7-12)29-20(23,24)25/h3-9,16-17H,2,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyNLQDFIJRFMAENJ-IRXDYDNUSA-N
MW415.36 g/mol
LogP4.93
Rot. Bonds6

About (3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

(3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69080847) has the molecular formula C20H18F5NO3 and a molecular weight of 415.36 g/mol. Its IUPAC name is (3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69080847
Molecular FormulaC20H18F5NO3
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Name(3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1c(F)cccc1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F5NO3/c1-2-28-18-14(4-3-5-15(18)21)17-10-16(22)19(27)26(17)11-12-6-8-13(9-7-12)29-20(23,24)25/h3-9,16-17H,2,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyNLQDFIJRFMAENJ-IRXDYDNUSA-N
XLogP4.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69080847) is (3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CCOc1c(F)cccc1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is NLQDFIJRFMAENJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H18F5NO3/c1-2-28-18-14(4-3-5-15(18)21)17-10-16(22)19(27)26(17)11-12-6-8-13(9-7-12)29-20(23,24)25/h3-9,16-17H,2,10-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 415.36 g/mol, XLogP of 4.93, 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-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69080847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).