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

C20H17ClF5NO3 — CID 123533148

IUPAC(3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cc(F)cc(F)c1[C@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H17ClF5NO3/c1-2-29-17-8-12(22)7-15(23)18(17)16-9-14(21)19(28)27(16)10-11-3-5-13(6-4-11)30-20(24,25)26/h3-8,14,16H,2,9-10H2,1H3/t14-,16+/m0/s1
InChIKeyIVKCYEBYENKDQT-GOEBONIOSA-N
MW449.80 g/mol
LogP5.34
Rot. Bonds6

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

(3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 123533148) has the molecular formula C20H17ClF5NO3 and a molecular weight of 449.80 g/mol. Its IUPAC name is (3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID123533148
Molecular FormulaC20H17ClF5NO3
Molecular Weight449.80 g/mol
Exact Mass449.08
IUPAC Name(3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cc(F)cc(F)c1[C@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H17ClF5NO3/c1-2-29-17-8-12(22)7-15(23)18(17)16-9-14(21)19(28)27(16)10-11-3-5-13(6-4-11)30-20(24,25)26/h3-8,14,16H,2,9-10H2,1H3/t14-,16+/m0/s1
InChIKeyIVKCYEBYENKDQT-GOEBONIOSA-N
XLogP5.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.80
LogP ≤ 55.34
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,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 123533148) is (3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CCOc1cc(F)cc(F)c1[C@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is IVKCYEBYENKDQT-GOEBONIOSA-N. The full InChI is InChI=1S/C20H17ClF5NO3/c1-2-29-17-8-12(22)7-15(23)18(17)16-9-14(21)19(28)27(16)10-11-3-5-13(6-4-11)30-20(24,25)26/h3-8,14,16H,2,9-10H2,1H3/t14-,16+/m0/s1.
What are the key properties of (3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 449.80 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 123533148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).