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

C20H19ClF3NO3 — CID 69080867

IUPAC(3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1ccccc1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19ClF3NO3/c1-2-27-18-6-4-3-5-15(18)17-11-16(21)19(26)25(17)12-13-7-9-14(10-8-13)28-20(22,23)24/h3-10,16-17H,2,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyNWXYDRATJYUPPC-IRXDYDNUSA-N
MW413.82 g/mol
LogP5.06
Rot. Bonds6

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

(3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69080867) has the molecular formula C20H19ClF3NO3 and a molecular weight of 413.82 g/mol. Its IUPAC name is (3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69080867
Molecular FormulaC20H19ClF3NO3
Molecular Weight413.82 g/mol
Exact Mass413.10
IUPAC Name(3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1ccccc1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19ClF3NO3/c1-2-27-18-6-4-3-5-15(18)17-11-16(21)19(26)25(17)12-13-7-9-14(10-8-13)28-20(22,23)24/h3-10,16-17H,2,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyNWXYDRATJYUPPC-IRXDYDNUSA-N
XLogP5.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69080867) is (3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CCOc1ccccc1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is NWXYDRATJYUPPC-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19ClF3NO3/c1-2-27-18-6-4-3-5-15(18)17-11-16(21)19(26)25(17)12-13-7-9-14(10-8-13)28-20(22,23)24/h3-10,16-17H,2,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 413.82 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69080867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).