(3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide

C21H23F2N3O2 — CID 51938382

IUPAC(3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(CCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1)c1ccccc1
InChIInChI=1S/C21H23F2N3O2/c1-25(17-6-3-2-4-7-17)11-5-10-24-21(28)15-12-20(27)26(14-15)19-9-8-16(22)13-18(19)23/h2-4,6-9,13,15H,5,10-12,14H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyPYUDCJYXENJHIL-HNNXBMFYSA-N
MW387.43 g/mol
LogP2.96
Rot. Bonds7

About (3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 51938382) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is (3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID51938382
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name(3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(CCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1)c1ccccc1
InChIInChI=1S/C21H23F2N3O2/c1-25(17-6-3-2-4-7-17)11-5-10-24-21(28)15-12-20(27)26(14-15)19-9-8-16(22)13-18(19)23/h2-4,6-9,13,15H,5,10-12,14H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyPYUDCJYXENJHIL-HNNXBMFYSA-N
XLogP2.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119383551
2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241557
1-(2,4-difluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 86930176
1-(2-methoxy-5-methylphenyl)-N-[2-(N-methylanilino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55447438
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 98681944
N-(2-amino-2-ethylbutyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119641520
(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693037
N-[3-(2-fluoro-N-methylanilino)propyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 71939165
1-(2-fluoro-4-methylphenyl)-5-oxo-N-[3-(1-phenylethoxy)propyl]pyrrolidine-3-carboxamide
CID 55615728
1-(2-fluoro-4-methylphenyl)-N-[2-(2-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55606546
N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55844211
1-(2,4-difluorophenyl)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55617125

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide (CID 51938382) is (3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide is CN(CCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1)c1ccccc1.
What is the InChIKey of (3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PYUDCJYXENJHIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-25(17-6-3-2-4-7-17)11-5-10-24-21(28)15-12-20(27)26(14-15)19-9-8-16(22)13-18(19)23/h2-4,6-9,13,15H,5,10-12,14H2,1H3,(H,24,28)/t15-/m0/s1.
What are the key properties of (3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 387.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51938382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).