(3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide

C19H16F4N2O2 — CID 134411708

IUPAC(3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCC(F)(F)c1cccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2cccc(F)c2F)c1
InChIInChI=1S/C19H16F4N2O2/c1-19(22,23)11-5-2-4-10(8-11)12-9-24-17(26)15(12)18(27)25-14-7-3-6-13(20)16(14)21/h2-8,12,15H,9H2,1H3,(H,24,26)(H,25,27)/t12-,15-/m1/s1
InChIKeyMGMLKEZUYCEBHU-IUODEOHRSA-N
MW380.34 g/mol
LogP3.54
Rot. Bonds4

About (3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide

(3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411708) has the molecular formula C19H16F4N2O2 and a molecular weight of 380.34 g/mol. Its IUPAC name is (3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134411708
Molecular FormulaC19H16F4N2O2
Molecular Weight380.34 g/mol
Exact Mass380.11
IUPAC Name(3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCC(F)(F)c1cccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2cccc(F)c2F)c1
InChIInChI=1S/C19H16F4N2O2/c1-19(22,23)11-5-2-4-10(8-11)12-9-24-17(26)15(12)18(27)25-14-7-3-6-13(20)16(14)21/h2-8,12,15H,9H2,1H3,(H,24,26)(H,25,27)/t12-,15-/m1/s1
InChIKeyMGMLKEZUYCEBHU-IUODEOHRSA-N
XLogP3.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 134411708) is (3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide is CC(F)(F)c1cccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2cccc(F)c2F)c1.
What is the InChIKey of (3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is MGMLKEZUYCEBHU-IUODEOHRSA-N. The full InChI is InChI=1S/C19H16F4N2O2/c1-19(22,23)11-5-2-4-10(8-11)12-9-24-17(26)15(12)18(27)25-14-7-3-6-13(20)16(14)21/h2-8,12,15H,9H2,1H3,(H,24,26)(H,25,27)/t12-,15-/m1/s1.
What are the key properties of (3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
(3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 380.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).