(2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine

C24H20ClF2NO — CID 156856011

IUPAC(2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine
SMILESFc1cc2c(c(-c3ccccc3)c1Cl)C[C@](c1ccccc1)([C@@H]1C[C@@H](F)CN1)O2
InChIInChI=1S/C24H20ClF2NO/c25-23-19(27)12-20-18(22(23)15-7-3-1-4-8-15)13-24(29-20,16-9-5-2-6-10-16)21-11-17(26)14-28-21/h1-10,12,17,21,28H,11,13-14H2/t17-,21+,24+/m1/s1
InChIKeyYEJPCDWOXMUVMF-GQOCTPOGSA-N
MW411.88 g/mol
LogP5.68
Rot. Bonds3

About (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine

(2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine (PubChem CID 156856011) has the molecular formula C24H20ClF2NO and a molecular weight of 411.88 g/mol. Its IUPAC name is (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine.

Molecular Properties

Compound Name(2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine
PubChem CID156856011
Molecular FormulaC24H20ClF2NO
Molecular Weight411.88 g/mol
Exact Mass411.12
IUPAC Name(2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine
SMILESFc1cc2c(c(-c3ccccc3)c1Cl)C[C@](c1ccccc1)([C@@H]1C[C@@H](F)CN1)O2
InChIInChI=1S/C24H20ClF2NO/c25-23-19(27)12-20-18(22(23)15-7-3-1-4-8-15)13-24(29-20,16-9-5-2-6-10-16)21-11-17(26)14-28-21/h1-10,12,17,21,28H,11,13-14H2/t17-,21+,24+/m1/s1
InChIKeyYEJPCDWOXMUVMF-GQOCTPOGSA-N
XLogP5.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.88
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine?
The IUPAC name of (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine (CID 156856011) is (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine.
What is the SMILES notation for (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine?
The canonical SMILES for (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine is Fc1cc2c(c(-c3ccccc3)c1Cl)C[C@](c1ccccc1)([C@@H]1C[C@@H](F)CN1)O2.
What is the InChIKey of (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine?
The InChIKey is YEJPCDWOXMUVMF-GQOCTPOGSA-N. The full InChI is InChI=1S/C24H20ClF2NO/c25-23-19(27)12-20-18(22(23)15-7-3-1-4-8-15)13-24(29-20,16-9-5-2-6-10-16)21-11-17(26)14-28-21/h1-10,12,17,21,28H,11,13-14H2/t17-,21+,24+/m1/s1.
What are the key properties of (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine?
(2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine has a molecular weight of 411.88 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine is sourced from PubChem (CID 156856011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).