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

C23H22FNO3S — CID 10112292

IUPAC(4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one
SMILESCOc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H22FNO3S/c1-25-21(26)13-17(16-5-3-4-6-18(16)28-2)22(25)23(27)20-12-11-19(29-20)14-7-9-15(24)10-8-14/h3-12,17,22-23,27H,13H2,1-2H3/t17-,22-,23-/m1/s1
InChIKeyLXPNGLWIJUJZMM-NLSFWIRASA-N
MW411.50 g/mol
LogP4.61
Rot. Bonds5

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

(4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one (PubChem CID 10112292) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one
PubChem CID10112292
Molecular FormulaC23H22FNO3S
Molecular Weight411.50 g/mol
Exact Mass411.13
IUPAC Name(4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one
SMILESCOc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H22FNO3S/c1-25-21(26)13-17(16-5-3-4-6-18(16)28-2)22(25)23(27)20-12-11-19(29-20)14-7-9-15(24)10-8-14/h3-12,17,22-23,27H,13H2,1-2H3/t17-,22-,23-/m1/s1
InChIKeyLXPNGLWIJUJZMM-NLSFWIRASA-N
XLogP4.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10133330
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CID 9969981
CID 9969981
CID 10111538
CID 10111538
CID 10135202
CID 10135202
CID 10156676
CID 10156676
CID 10199614
CID 10199614
CID 10204681
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CID 10272252
CID 10272252
CID 10300152
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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one (CID 10112292) is (4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one is COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
The InChIKey is LXPNGLWIJUJZMM-NLSFWIRASA-N. The full InChI is InChI=1S/C23H22FNO3S/c1-25-21(26)13-17(16-5-3-4-6-18(16)28-2)22(25)23(27)20-12-11-19(29-20)14-7-9-15(24)10-8-14/h3-12,17,22-23,27H,13H2,1-2H3/t17-,22-,23-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
(4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one has a molecular weight of 411.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 10112292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).