(4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one

C22H19F2NO2S — CID 10111538

IUPAC(4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19F2NO2S/c1-25-20(26)12-16(15-4-2-3-5-17(15)24)21(25)22(27)19-11-10-18(28-19)13-6-8-14(23)9-7-13/h2-11,16,21-22,27H,12H2,1H3/t16-,21-,22-/m1/s1
InChIKeyKGHQISWDCXQGHL-NPFVIJTESA-N
MW399.46 g/mol
LogP4.74
Rot. Bonds4

About (4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one

(4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one (PubChem CID 10111538) has the molecular formula C22H19F2NO2S and a molecular weight of 399.46 g/mol. Its IUPAC name is (4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one
PubChem CID10111538
Molecular FormulaC22H19F2NO2S
Molecular Weight399.46 g/mol
Exact Mass399.11
IUPAC Name(4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19F2NO2S/c1-25-20(26)12-16(15-4-2-3-5-17(15)24)21(25)22(27)19-11-10-18(28-19)13-6-8-14(23)9-7-13/h2-11,16,21-22,27H,12H2,1H3/t16-,21-,22-/m1/s1
InChIKeyKGHQISWDCXQGHL-NPFVIJTESA-N
XLogP4.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 9970090
(4R,5R)-5-((S)-hydroxy(5-(phenylsulfonyl)thiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10113340
(4R,5R)-5-((S)-hydroxy(5-phenylthiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10133330
(4R,5R)-5-[(R)-Hydroxy-(5-phenyl-thiophen-2-yl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 10270089
(4R,5R)-4-(2-fluorophenyl)-5-((S)-hydroxy(5-phenylthiophen-2-yl)methyl)-1-methylpyrrolidin-2-one
CID 10293206
(4R,5R)-5-((S)-hydroxy(5-(4-hydroxyphenyl)thiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 9969981
(4R,5R)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 10112292
(4R,5R)-5-((S)-hydroxy(5-(morpholinosulfonyl)thiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10113913
4-(5-((S)-hydroxy((2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl)methyl)thiophen-2-yl)benzonitrile
CID 10134880
(4R,5R)-5-((S)-hydroxy(5-(3-methoxyphenyl)thiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10135202
(4R,5R)-5-((S)-(5-(3-(dimethylamino)phenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10136047
(4R,5R)-5-((S)-(5-(2-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10156676

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one (CID 10111538) is (4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one?
The InChIKey is KGHQISWDCXQGHL-NPFVIJTESA-N. The full InChI is InChI=1S/C22H19F2NO2S/c1-25-20(26)12-16(15-4-2-3-5-17(15)24)21(25)22(27)19-11-10-18(28-19)13-6-8-14(23)9-7-13/h2-11,16,21-22,27H,12H2,1H3/t16-,21-,22-/m1/s1.
What are the key properties of (4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one?
(4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one has a molecular weight of 399.46 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 10111538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).