(3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

C20H20ClFN3O2+ — CID 7327280

IUPAC(3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCC(c3ccncc3)CC2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O2/c21-16-11-15(1-2-17(16)22)25-19(26)12-18(20(25)27)24-9-5-14(6-10-24)13-3-7-23-8-4-13/h1-4,7-8,11,14,18H,5-6,9-10,12H2/p+1/t18-/m1/s1
InChIKeyHQRBWMQRKQUBPI-GOSISDBHSA-O
MW388.85 g/mol
LogP1.97
Rot. Bonds3

About (3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

(3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7327280) has the molecular formula C20H20ClFN3O2+ and a molecular weight of 388.85 g/mol. Its IUPAC name is (3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID7327280
Molecular FormulaC20H20ClFN3O2+
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCC(c3ccncc3)CC2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O2/c21-16-11-15(1-2-17(16)22)25-19(26)12-18(20(25)27)24-9-5-14(6-10-24)13-3-7-23-8-4-13/h1-4,7-8,11,14,18H,5-6,9-10,12H2/p+1/t18-/m1/s1
InChIKeyHQRBWMQRKQUBPI-GOSISDBHSA-O
XLogP1.97
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 51.97
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)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7331357
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
ethyl 4-[(3R)-2,5-dioxo-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 7327268
(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7327263
1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3S)-1-(3-chloro-4-fluorophenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358160
(3R)-1-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522
1-(3-chloro-4-fluorophenyl)-3-methylpyrrolidine-2,5-dione
CID 117062890
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
(3R)-1-(3,5-dichlorophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920958
(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 6979642
(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7298611

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 7327280) is (3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCC(c3ccncc3)CC2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is HQRBWMQRKQUBPI-GOSISDBHSA-O. The full InChI is InChI=1S/C20H19ClFN3O2/c21-16-11-15(1-2-17(16)22)25-19(26)12-18(20(25)27)24-9-5-14(6-10-24)13-3-7-23-8-4-13/h1-4,7-8,11,14,18H,5-6,9-10,12H2/p+1/t18-/m1/s1.
What are the key properties of (3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 388.85 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7327280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).