1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile

C22H21FN3O2+ — CID 6988536

IUPAC1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile
SMILESN#CC1(c2ccccc2)CC[NH+]([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1
InChIInChI=1S/C22H20FN3O2/c23-17-8-4-5-9-18(17)26-20(27)14-19(21(26)28)25-12-10-22(15-24,11-13-25)16-6-2-1-3-7-16/h1-9,19H,10-14H2/p+1/t19-/m0/s1
InChIKeySBGYQVWRWHRDTG-IBGZPJMESA-O
MW378.43 g/mol
LogP1.60
Rot. Bonds3

About 1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile

1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile (PubChem CID 6988536) has the molecular formula C22H21FN3O2+ and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile
PubChem CID6988536
Molecular FormulaC22H21FN3O2+
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile
SMILESN#CC1(c2ccccc2)CC[NH+]([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1
InChIInChI=1S/C22H20FN3O2/c23-17-8-4-5-9-18(17)26-20(27)14-19(21(26)28)25-12-10-22(15-24,11-13-25)16-6-2-1-3-7-16/h1-9,19H,10-14H2/p+1/t19-/m0/s1
InChIKeySBGYQVWRWHRDTG-IBGZPJMESA-O
XLogP1.60
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 7372057
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile
CID 59619552
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741
(3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 2689041
(3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499051
(3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione
CID 7306504
4-cyano-N-(2-fluorophenyl)-4-phenylpiperidine-1-carboxamide
CID 3249682
1-[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile?
The IUPAC name of 1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile (CID 6988536) is 1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile?
The canonical SMILES for 1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile is N#CC1(c2ccccc2)CC[NH+]([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1.
What is the InChIKey of 1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile?
The InChIKey is SBGYQVWRWHRDTG-IBGZPJMESA-O. The full InChI is InChI=1S/C22H20FN3O2/c23-17-8-4-5-9-18(17)26-20(27)14-19(21(26)28)25-12-10-22(15-24,11-13-25)16-6-2-1-3-7-16/h1-9,19H,10-14H2/p+1/t19-/m0/s1.
What are the key properties of 1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile?
1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile has a molecular weight of 378.43 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile is sourced from PubChem (CID 6988536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).