(3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide

C21H22F2N2O3 — CID 134411890

IUPAC(3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide
SMILESCC(C)COc1cccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C21H22F2N2O3/c1-12(2)11-28-15-5-3-4-13(8-15)16-10-24-20(26)19(16)21(27)25-18-7-6-14(22)9-17(18)23/h3-9,12,16,19H,10-11H2,1-2H3,(H,24,26)(H,25,27)/t16-,19-/m1/s1
InChIKeyYUWYNOZBIFNGNB-VQIMIIECSA-N
MW388.41 g/mol
LogP3.47
Rot. Bonds6

About (3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide

(3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411890) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is (3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID134411890
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name(3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide
SMILESCC(C)COc1cccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C21H22F2N2O3/c1-12(2)11-28-15-5-3-4-13(8-15)16-10-24-20(26)19(16)21(27)25-18-7-6-14(22)9-17(18)23/h3-9,12,16,19H,10-11H2,1-2H3,(H,24,26)(H,25,27)/t16-,19-/m1/s1
InChIKeyYUWYNOZBIFNGNB-VQIMIIECSA-N
XLogP3.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide (CID 134411890) is (3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide is CC(C)COc1cccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of (3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is YUWYNOZBIFNGNB-VQIMIIECSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-12(2)11-28-15-5-3-4-13(8-15)16-10-24-20(26)19(16)21(27)25-18-7-6-14(22)9-17(18)23/h3-9,12,16,19H,10-11H2,1-2H3,(H,24,26)(H,25,27)/t16-,19-/m1/s1.
What are the key properties of (3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide?
(3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2,4-difluorophenyl)-4-[3-(2-methylpropoxy)phenyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).