1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide

C17H18ClF2N3O4 — CID 3901669

IUPAC1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CC(=O)N(c3ccc(OC(F)(F)Cl)cc3)C2=O)CC1
InChIInChI=1S/C17H18ClF2N3O4/c18-17(19,20)27-12-3-1-11(2-4-12)23-14(24)9-13(16(23)26)22-7-5-10(6-8-22)15(21)25/h1-4,10,13H,5-9H2,(H2,21,25)
InChIKeyACQPXTLTXSMPNC-UHFFFAOYSA-N
MW401.80 g/mol
LogP1.68
Rot. Bonds5

About 1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide

1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide (PubChem CID 3901669) has the molecular formula C17H18ClF2N3O4 and a molecular weight of 401.80 g/mol. Its IUPAC name is 1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
PubChem CID3901669
Molecular FormulaC17H18ClF2N3O4
Molecular Weight401.80 g/mol
Exact Mass401.10
IUPAC Name1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CC(=O)N(c3ccc(OC(F)(F)Cl)cc3)C2=O)CC1
InChIInChI=1S/C17H18ClF2N3O4/c18-17(19,20)27-12-3-1-11(2-4-12)23-14(24)9-13(16(23)26)22-7-5-10(6-8-22)15(21)25/h1-4,10,13H,5-9H2,(H2,21,25)
InChIKeyACQPXTLTXSMPNC-UHFFFAOYSA-N
XLogP1.68
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 683089
1-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 795385
(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 92752870
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 699072
3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
CID 3678386
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
CID 1038557
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099850
1-[(3S)-1-(2,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 27805301
1-[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 17121345
methyl 1-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 1221433
(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 98263453

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide (CID 3901669) is 1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2CC(=O)N(c3ccc(OC(F)(F)Cl)cc3)C2=O)CC1.
What is the InChIKey of 1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide?
The InChIKey is ACQPXTLTXSMPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O4/c18-17(19,20)27-12-3-1-11(2-4-12)23-14(24)9-13(16(23)26)22-7-5-10(6-8-22)15(21)25/h1-4,10,13H,5-9H2,(H2,21,25).
What are the key properties of 1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide?
1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide has a molecular weight of 401.80 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[chloro(difluoro)methoxy]phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3901669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).