5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C22H23F4NO3 — CID 69082957

IUPAC5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)Oc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F4NO3/c1-13(2)29-19-6-4-5-17(23)20(19)18-11-14(3)21(28)27(18)12-15-7-9-16(10-8-15)30-22(24,25)26/h4-10,13-14,18H,11-12H2,1-3H3
InChIKeyXCCWPLUBMXFEAH-UHFFFAOYSA-N
MW425.42 g/mol
LogP5.62
Rot. Bonds6

About 5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082957) has the molecular formula C22H23F4NO3 and a molecular weight of 425.42 g/mol. Its IUPAC name is 5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69082957
Molecular FormulaC22H23F4NO3
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Name5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)Oc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F4NO3/c1-13(2)29-19-6-4-5-17(23)20(19)18-11-14(3)21(28)27(18)12-15-7-9-16(10-8-15)30-22(24,25)26/h4-10,13-14,18H,11-12H2,1-3H3
InChIKeyXCCWPLUBMXFEAH-UHFFFAOYSA-N
XLogP5.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082957) is 5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CC(C)Oc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is XCCWPLUBMXFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO3/c1-13(2)29-19-6-4-5-17(23)20(19)18-11-14(3)21(28)27(18)12-15-7-9-16(10-8-15)30-22(24,25)26/h4-10,13-14,18H,11-12H2,1-3H3.
What are the key properties of 5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 425.42 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-propan-2-yloxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).