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

C19H16ClF4NO3 — CID 69081713

IUPAC(3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(Cl)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H16ClF4NO3/c1-27-16-4-2-3-13(20)17(16)15-9-14(21)18(26)25(15)10-11-5-7-12(8-6-11)28-19(22,23)24/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyIKCZHNQGMYTGED-GJZGRUSLSA-N
MW417.79 g/mol
LogP5.06
Rot. Bonds5

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

(3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69081713) has the molecular formula C19H16ClF4NO3 and a molecular weight of 417.79 g/mol. Its IUPAC name is (3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69081713
Molecular FormulaC19H16ClF4NO3
Molecular Weight417.79 g/mol
Exact Mass417.08
IUPAC Name(3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(Cl)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H16ClF4NO3/c1-27-16-4-2-3-13(20)17(16)15-9-14(21)18(26)25(15)10-11-5-7-12(8-6-11)28-19(22,23)24/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyIKCZHNQGMYTGED-GJZGRUSLSA-N
XLogP5.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.79
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69081713) is (3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(Cl)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is IKCZHNQGMYTGED-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H16ClF4NO3/c1-27-16-4-2-3-13(20)17(16)15-9-14(21)18(26)25(15)10-11-5-7-12(8-6-11)28-19(22,23)24/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 417.79 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2-chloro-6-methoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69081713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).