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

C22H19F2NOS — CID 59066480

IUPAC(4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](F)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19F2NOS/c1-25-20(26)13-17(14-5-3-2-4-6-14)22(25)21(24)19-12-11-18(27-19)15-7-9-16(23)10-8-15/h2-12,17,21-22H,13H2,1H3/t17-,21-,22-/m1/s1
InChIKeyKMSRGGQWUCQSKF-ZPMCFJSWSA-N
MW383.46 g/mol
LogP5.58
Rot. Bonds4

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

(4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 59066480) has the molecular formula C22H19F2NOS and a molecular weight of 383.46 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID59066480
Molecular FormulaC22H19F2NOS
Molecular Weight383.46 g/mol
Exact Mass383.12
IUPAC Name(4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](F)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19F2NOS/c1-25-20(26)13-17(14-5-3-2-4-6-14)22(25)21(24)19-12-11-18(27-19)15-7-9-16(23)10-8-15/h2-12,17,21-22H,13H2,1H3/t17-,21-,22-/m1/s1
InChIKeyKMSRGGQWUCQSKF-ZPMCFJSWSA-N
XLogP5.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 59066480) is (4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](F)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is KMSRGGQWUCQSKF-ZPMCFJSWSA-N. The full InChI is InChI=1S/C22H19F2NOS/c1-25-20(26)13-17(14-5-3-2-4-6-14)22(25)21(24)19-12-11-18(27-19)15-7-9-16(23)10-8-15/h2-12,17,21-22H,13H2,1H3/t17-,21-,22-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 383.46 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 59066480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).