(3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide

C18H15ClF2N2O2 — CID 134411721

IUPAC(3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1cc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccc(F)cc2F)ccc1Cl
InChIInChI=1S/C18H15ClF2N2O2/c1-9-6-10(2-4-13(9)19)12-8-22-17(24)16(12)18(25)23-15-5-3-11(20)7-14(15)21/h2-7,12,16H,8H2,1H3,(H,22,24)(H,23,25)/t12-,16-/m1/s1
InChIKeySAQQPGZMCFNMJV-MLGOLLRUSA-N
MW364.78 g/mol
LogP3.39
Rot. Bonds3

About (3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide

(3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411721) has the molecular formula C18H15ClF2N2O2 and a molecular weight of 364.78 g/mol. Its IUPAC name is (3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134411721
Molecular FormulaC18H15ClF2N2O2
Molecular Weight364.78 g/mol
Exact Mass364.08
IUPAC Name(3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1cc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccc(F)cc2F)ccc1Cl
InChIInChI=1S/C18H15ClF2N2O2/c1-9-6-10(2-4-13(9)19)12-8-22-17(24)16(12)18(25)23-15-5-3-11(20)7-14(15)21/h2-7,12,16H,8H2,1H3,(H,22,24)(H,23,25)/t12-,16-/m1/s1
InChIKeySAQQPGZMCFNMJV-MLGOLLRUSA-N
XLogP3.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 53.39
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-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 134411721) is (3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide is Cc1cc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccc(F)cc2F)ccc1Cl.
What is the InChIKey of (3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is SAQQPGZMCFNMJV-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H15ClF2N2O2/c1-9-6-10(2-4-13(9)19)12-8-22-17(24)16(12)18(25)23-15-5-3-11(20)7-14(15)21/h2-7,12,16H,8H2,1H3,(H,22,24)(H,23,25)/t12-,16-/m1/s1.
What are the key properties of (3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
(3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 364.78 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chloro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).