(3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one

C21H19F2N3O3 — CID 52521030

IUPAC(3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one
SMILESO=C1NCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3F)C2)[C@H]1c1ccccc1
InChIInChI=1S/C21H19F2N3O3/c22-15-6-7-17(16(23)11-15)26-12-14(10-18(26)27)21(29)25-9-8-24-20(28)19(25)13-4-2-1-3-5-13/h1-7,11,14,19H,8-10,12H2,(H,24,28)/t14-,19+/m1/s1
InChIKeyZFUYDDMHDZSCBD-KUHUBIRLSA-N
MW399.40 g/mol
LogP2.02
Rot. Bonds3

About (3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one

(3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one (PubChem CID 52521030) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one
PubChem CID52521030
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one
SMILESO=C1NCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3F)C2)[C@H]1c1ccccc1
InChIInChI=1S/C21H19F2N3O3/c22-15-6-7-17(16(23)11-15)26-12-14(10-18(26)27)21(29)25-9-8-24-20(28)19(25)13-4-2-1-3-5-13/h1-7,11,14,19H,8-10,12H2,(H,24,28)/t14-,19+/m1/s1
InChIKeyZFUYDDMHDZSCBD-KUHUBIRLSA-N
XLogP2.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one?
The IUPAC name of (3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one (CID 52521030) is (3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one?
The canonical SMILES for (3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one is O=C1NCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3F)C2)[C@H]1c1ccccc1.
What is the InChIKey of (3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one?
The InChIKey is ZFUYDDMHDZSCBD-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c22-15-6-7-17(16(23)11-15)26-12-14(10-18(26)27)21(29)25-9-8-24-20(28)19(25)13-4-2-1-3-5-13/h1-7,11,14,19H,8-10,12H2,(H,24,28)/t14-,19+/m1/s1.
What are the key properties of (3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one?
(3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one has a molecular weight of 399.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one is sourced from PubChem (CID 52521030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).