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

C21H20F5NO3 — CID 69082620

IUPAC(3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)Oc1cccc(F)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F5NO3/c1-12(2)29-18-5-3-4-15(22)19(18)17-10-16(23)20(28)27(17)11-13-6-8-14(9-7-13)30-21(24,25)26/h3-9,12,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyWSELYEKFEBWTAJ-IRXDYDNUSA-N
MW429.39 g/mol
LogP5.32
Rot. Bonds6

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

(3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082620) has the molecular formula C21H20F5NO3 and a molecular weight of 429.39 g/mol. Its IUPAC name is (3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69082620
Molecular FormulaC21H20F5NO3
Molecular Weight429.39 g/mol
Exact Mass429.14
IUPAC Name(3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)Oc1cccc(F)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F5NO3/c1-12(2)29-18-5-3-4-15(22)19(18)17-10-16(23)20(28)27(17)11-13-6-8-14(9-7-13)30-21(24,25)26/h3-9,12,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyWSELYEKFEBWTAJ-IRXDYDNUSA-N
XLogP5.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082620) is (3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CC(C)Oc1cccc(F)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is WSELYEKFEBWTAJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H20F5NO3/c1-12(2)29-18-5-3-4-15(22)19(18)17-10-16(23)20(28)27(17)11-13-6-8-14(9-7-13)30-21(24,25)26/h3-9,12,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 429.39 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-fluoro-5-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).