1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one

C18H18F2N2O2 — CID 126822518

IUPAC1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one
SMILESC#CC1CCCN(C(=O)C2CC(=O)N(c3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C18H18F2N2O2/c1-2-12-4-3-7-21(10-12)18(24)13-8-17(23)22(11-13)14-5-6-15(19)16(20)9-14/h1,5-6,9,12-13H,3-4,7-8,10-11H2
InChIKeyMMLYTIKMADFPEV-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.19
Rot. Bonds2

About 1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one

1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one (PubChem CID 126822518) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one
PubChem CID126822518
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one
SMILESC#CC1CCCN(C(=O)C2CC(=O)N(c3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C18H18F2N2O2/c1-2-12-4-3-7-21(10-12)18(24)13-8-17(23)22(11-13)14-5-6-15(19)16(20)9-14/h1,5-6,9,12-13H,3-4,7-8,10-11H2
InChIKeyMMLYTIKMADFPEV-UHFFFAOYSA-N
XLogP2.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylphenyl)-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 42939807
(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 120514003
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
1-(4-fluoro-3-methylphenyl)-4-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110020269
1-(3,4-difluorophenyl)-4-(2-ethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113192409
(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351913
(4R)-1-(3,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392063
(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one
CID 99979673
1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402129
1-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512252
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789
(4R)-1-(2,3-dihydro-1H-inden-5-yl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 31815896

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one (CID 126822518) is 1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one is C#CC1CCCN(C(=O)C2CC(=O)N(c3ccc(F)c(F)c3)C2)C1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is MMLYTIKMADFPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c1-2-12-4-3-7-21(10-12)18(24)13-8-17(23)22(11-13)14-5-6-15(19)16(20)9-14/h1,5-6,9,12-13H,3-4,7-8,10-11H2.
What are the key properties of 1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one?
1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 332.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 126822518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).