1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide

C23H23F2N3O3S — CID 42892495

IUPAC1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)CC1
InChIInChI=1S/C23H23F2N3O3S/c24-23(25)32-18-8-6-17(7-9-18)28-20(29)14-19(22(28)31)27-12-10-15(11-13-27)21(30)26-16-4-2-1-3-5-16/h1-9,15,19,23H,10-14H2,(H,26,30)
InChIKeyQUPXITLHPPNDFJ-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.98
Rot. Bonds6

About 1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide

1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide (PubChem CID 42892495) has the molecular formula C23H23F2N3O3S and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
PubChem CID42892495
Molecular FormulaC23H23F2N3O3S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)CC1
InChIInChI=1S/C23H23F2N3O3S/c24-23(25)32-18-8-6-17(7-9-18)28-20(29)14-19(22(28)31)27-12-10-15(11-13-27)21(30)26-16-4-2-1-3-5-16/h1-9,15,19,23H,10-14H2,(H,26,30)
InChIKeyQUPXITLHPPNDFJ-UHFFFAOYSA-N
XLogP3.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
CID 51546507
1-[(3R)-1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
CID 26617899
1-[(3S)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
CID 26617908
1-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 42891823
1-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
CID 51546523
2-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-N-phenylacetamide
CID 5145620
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 13220406
1-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 51514552
1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 683089
methyl 1-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 8001406
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134223

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide (CID 42892495) is 1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(C2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)CC1.
What is the InChIKey of 1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is QUPXITLHPPNDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3S/c24-23(25)32-18-8-6-17(7-9-18)28-20(29)14-19(22(28)31)27-12-10-15(11-13-27)21(30)26-16-4-2-1-3-5-16/h1-9,15,19,23H,10-14H2,(H,26,30).
What are the key properties of 1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide?
1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethylsulfanyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 42892495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).