(3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C26H22F2N2O3 — CID 134412658

IUPAC(3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESC=Cc1cc(Oc2ccccc2)cc([C@@H]2CN(C)C(=O)[C@H]2C(=O)Nc2cccc(F)c2F)c1
InChIInChI=1S/C26H22F2N2O3/c1-3-16-12-17(14-19(13-16)33-18-8-5-4-6-9-18)20-15-30(2)26(32)23(20)25(31)29-22-11-7-10-21(27)24(22)28/h3-14,20,23H,1,15H2,2H3,(H,29,31)/t20-,23+/m0/s1
InChIKeyDFAVHWGMFPRHQB-NZQKXSOJSA-N
MW448.47 g/mol
LogP5.21
Rot. Bonds6

About (3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412658) has the molecular formula C26H22F2N2O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is (3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID134412658
Molecular FormulaC26H22F2N2O3
Molecular Weight448.47 g/mol
Exact Mass448.16
IUPAC Name(3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESC=Cc1cc(Oc2ccccc2)cc([C@@H]2CN(C)C(=O)[C@H]2C(=O)Nc2cccc(F)c2F)c1
InChIInChI=1S/C26H22F2N2O3/c1-3-16-12-17(14-19(13-16)33-18-8-5-4-6-9-18)20-15-30(2)26(32)23(20)25(31)29-22-11-7-10-21(27)24(22)28/h3-14,20,23H,1,15H2,2H3,(H,29,31)/t20-,23+/m0/s1
InChIKeyDFAVHWGMFPRHQB-NZQKXSOJSA-N
XLogP5.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
(3R,4R)-N-(2,3-difluorophenyl)-4-(3-methoxy-5-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412693
(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412202
N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412548
(3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412328
(3S,4S)-N-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
(3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide
CID 134412503
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412556
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 134411876
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 134412658) is (3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is C=Cc1cc(Oc2ccccc2)cc([C@@H]2CN(C)C(=O)[C@H]2C(=O)Nc2cccc(F)c2F)c1.
What is the InChIKey of (3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is DFAVHWGMFPRHQB-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H22F2N2O3/c1-3-16-12-17(14-19(13-16)33-18-8-5-4-6-9-18)20-15-30(2)26(32)23(20)25(31)29-22-11-7-10-21(27)24(22)28/h3-14,20,23H,1,15H2,2H3,(H,29,31)/t20-,23+/m0/s1.
What are the key properties of (3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).