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

C20H18Cl2F3NO3 — CID 69081032

IUPAC(3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(Cl)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18Cl2F3NO3/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
InChIKeyBHQSBAYDDMEKCM-HOTGVXAUSA-N
MW448.27 g/mol
LogP5.72
Rot. Bonds6

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

(3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69081032) has the molecular formula C20H18Cl2F3NO3 and a molecular weight of 448.27 g/mol. Its IUPAC name is (3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69081032
Molecular FormulaC20H18Cl2F3NO3
Molecular Weight448.27 g/mol
Exact Mass447.06
IUPAC Name(3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(Cl)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18Cl2F3NO3/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
InChIKeyBHQSBAYDDMEKCM-HOTGVXAUSA-N
XLogP5.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.27
LogP ≤ 55.72
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-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69081032) is (3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CCOc1cccc(Cl)c1[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-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is BHQSBAYDDMEKCM-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO3/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)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 448.27 g/mol, XLogP of 5.72, 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-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69081032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).