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

C22H20FNO2S — CID 10156676

IUPAC(4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccccc2F)s1
InChIInChI=1S/C22H20FNO2S/c1-24-20(25)13-16(14-7-3-2-4-8-14)21(24)22(26)19-12-11-18(27-19)15-9-5-6-10-17(15)23/h2-12,16,21-22,26H,13H2,1H3/t16-,21-,22-/m1/s1
InChIKeyFCDMDRGIMNWDLT-NPFVIJTESA-N
MW381.47 g/mol
LogP4.60
Rot. Bonds4

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

(4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 10156676) has the molecular formula C22H20FNO2S and a molecular weight of 381.47 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID10156676
Molecular FormulaC22H20FNO2S
Molecular Weight381.47 g/mol
Exact Mass381.12
IUPAC Name(4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccccc2F)s1
InChIInChI=1S/C22H20FNO2S/c1-24-20(25)13-16(14-7-3-2-4-8-14)21(24)22(26)19-12-11-18(27-19)15-9-5-6-10-17(15)23/h2-12,16,21-22,26H,13H2,1H3/t16-,21-,22-/m1/s1
InChIKeyFCDMDRGIMNWDLT-NPFVIJTESA-N
XLogP4.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 10156676) is (4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccccc2F)s1.
What is the InChIKey of (4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is FCDMDRGIMNWDLT-NPFVIJTESA-N. The full InChI is InChI=1S/C22H20FNO2S/c1-24-20(25)13-16(14-7-3-2-4-8-14)21(24)22(26)19-12-11-18(27-19)15-9-5-6-10-17(15)23/h2-12,16,21-22,26H,13H2,1H3/t16-,21-,22-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 381.47 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(S)-[5-(2-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 10156676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).