1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide

C22H31FN4O3+2 — CID 7332528

IUPAC1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
SMILESNC(=O)C1([NH+]2CCCCC2)CC[NH+]([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C22H29FN4O3/c23-17-6-4-16(5-7-17)15-27-19(28)14-18(20(27)29)25-12-8-22(9-13-25,21(24)30)26-10-2-1-3-11-26/h4-7,18H,1-3,8-15H2,(H2,24,30)/p+2/t18-/m1/s1
InChIKeyDRZLHMKYKHGEMZ-GOSISDBHSA-P
MW418.51 g/mol
LogP-1.58
Rot. Bonds5

About 1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide

1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide (PubChem CID 7332528) has the molecular formula C22H31FN4O3+2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
PubChem CID7332528
Molecular FormulaC22H31FN4O3+2
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Name1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
SMILESNC(=O)C1([NH+]2CCCCC2)CC[NH+]([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C22H29FN4O3/c23-17-6-4-16(5-7-17)15-27-19(28)14-18(20(27)29)25-12-8-22(9-13-25,21(24)30)26-10-2-1-3-11-26/h4-7,18H,1-3,8-15H2,(H2,24,30)/p+2/t18-/m1/s1
InChIKeyDRZLHMKYKHGEMZ-GOSISDBHSA-P
XLogP-1.58
TPSA89.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
CID 7126781
1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
CID 7116916
(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6923630
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
CID 6978644
(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 7455960
(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
CID 7126455
(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7357558
4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 27890713
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6981907
ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323104
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7456407
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358149

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide (CID 7332528) is 1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide is NC(=O)C1([NH+]2CCCCC2)CC[NH+]([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
The InChIKey is DRZLHMKYKHGEMZ-GOSISDBHSA-P. The full InChI is InChI=1S/C22H29FN4O3/c23-17-6-4-16(5-7-17)15-27-19(28)14-18(20(27)29)25-12-8-22(9-13-25,21(24)30)26-10-2-1-3-11-26/h4-7,18H,1-3,8-15H2,(H2,24,30)/p+2/t18-/m1/s1.
What are the key properties of 1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide has a molecular weight of 418.51 g/mol, XLogP of -1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7332528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).