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

C19H16ClF4NO3 — CID 69081827

IUPAC(3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cc(F)ccc1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H16ClF4NO3/c1-27-17-8-12(21)4-7-14(17)16-9-15(20)18(26)25(16)10-11-2-5-13(6-3-11)28-19(22,23)24/h2-8,15-16H,9-10H2,1H3/t15-,16-/m0/s1
InChIKeyLKLSQZHWKXKGKO-HOTGVXAUSA-N
MW417.79 g/mol
LogP4.81
Rot. Bonds5

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

(3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69081827) has the molecular formula C19H16ClF4NO3 and a molecular weight of 417.79 g/mol. Its IUPAC name is (3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69081827
Molecular FormulaC19H16ClF4NO3
Molecular Weight417.79 g/mol
Exact Mass417.08
IUPAC Name(3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cc(F)ccc1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H16ClF4NO3/c1-27-17-8-12(21)4-7-14(17)16-9-15(20)18(26)25(16)10-11-2-5-13(6-3-11)28-19(22,23)24/h2-8,15-16H,9-10H2,1H3/t15-,16-/m0/s1
InChIKeyLKLSQZHWKXKGKO-HOTGVXAUSA-N
XLogP4.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 54.81
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,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69081827) is (3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cc(F)ccc1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is LKLSQZHWKXKGKO-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H16ClF4NO3/c1-27-17-8-12(21)4-7-14(17)16-9-15(20)18(26)25(16)10-11-2-5-13(6-3-11)28-19(22,23)24/h2-8,15-16H,9-10H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 417.79 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-chloro-5-(4-fluoro-2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69081827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).