(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one

C20H18F5NO4 — CID 69081861

IUPAC(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one
SMILESCCOc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C20H18F5NO4/c1-2-29-17-5-3-4-12(21)18(17)14-9-15(27)19(28)26(14)10-11-6-7-16(13(22)8-11)30-20(23,24)25/h3-8,14-15,27H,2,9-10H2,1H3/t14-,15+/m0/s1
InChIKeyYCJCNDBGCDAOFO-LSDHHAIUSA-N
MW431.36 g/mol
LogP4.10
Rot. Bonds6

About (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one

(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one (PubChem CID 69081861) has the molecular formula C20H18F5NO4 and a molecular weight of 431.36 g/mol. Its IUPAC name is (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one
PubChem CID69081861
Molecular FormulaC20H18F5NO4
Molecular Weight431.36 g/mol
Exact Mass431.12
IUPAC Name(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one
SMILESCCOc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C20H18F5NO4/c1-2-29-17-5-3-4-12(21)18(17)14-9-15(27)19(28)26(14)10-11-6-7-16(13(22)8-11)30-20(23,24)25/h3-8,14-15,27H,2,9-10H2,1H3/t14-,15+/m0/s1
InChIKeyYCJCNDBGCDAOFO-LSDHHAIUSA-N
XLogP4.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one (CID 69081861) is (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one is CCOc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one?
The InChIKey is YCJCNDBGCDAOFO-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H18F5NO4/c1-2-29-17-5-3-4-12(21)18(17)14-9-15(27)19(28)26(14)10-11-6-7-16(13(22)8-11)30-20(23,24)25/h3-8,14-15,27H,2,9-10H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one?
(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one has a molecular weight of 431.36 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 69081861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).