1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one

C20H18ClF4NO4 — CID 69080085

IUPAC1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(O)C(=O)N1Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H18ClF4NO4/c1-2-29-17-5-3-4-13(22)18(17)14-9-15(27)19(28)26(14)10-11-6-7-16(12(21)8-11)30-20(23,24)25/h3-8,14-15,27H,2,9-10H2,1H3
InChIKeyPJQSLZJZSLCYBD-UHFFFAOYSA-N
MW447.81 g/mol
LogP4.61
Rot. Bonds6

About 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one

1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one (PubChem CID 69080085) has the molecular formula C20H18ClF4NO4 and a molecular weight of 447.81 g/mol. Its IUPAC name is 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one
PubChem CID69080085
Molecular FormulaC20H18ClF4NO4
Molecular Weight447.81 g/mol
Exact Mass447.09
IUPAC Name1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(O)C(=O)N1Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H18ClF4NO4/c1-2-29-17-5-3-4-13(22)18(17)14-9-15(27)19(28)26(14)10-11-6-7-16(12(21)8-11)30-20(23,24)25/h3-8,14-15,27H,2,9-10H2,1H3
InChIKeyPJQSLZJZSLCYBD-UHFFFAOYSA-N
XLogP4.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.81
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one?
The IUPAC name of 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one (CID 69080085) is 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one is CCOc1cccc(F)c1C1CC(O)C(=O)N1Cc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one?
The InChIKey is PJQSLZJZSLCYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4NO4/c1-2-29-17-5-3-4-13(22)18(17)14-9-15(27)19(28)26(14)10-11-6-7-16(12(21)8-11)30-20(23,24)25/h3-8,14-15,27H,2,9-10H2,1H3.
What are the key properties of 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one?
1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one has a molecular weight of 447.81 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 69080085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).