(3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione

C19H17ClFN3O4 — CID 1289001

IUPAC(3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C(c1ccco1)N1CCN([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C19H17ClFN3O4/c20-13-10-12(3-4-14(13)21)24-17(25)11-15(18(24)26)22-5-7-23(8-6-22)19(27)16-2-1-9-28-16/h1-4,9-10,15H,5-8,11H2/t15-/m0/s1
InChIKeySXEPLOATSJYNLY-HNNXBMFYSA-N
MW405.81 g/mol
LogP2.16
Rot. Bonds3

About (3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione

(3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 1289001) has the molecular formula C19H17ClFN3O4 and a molecular weight of 405.81 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID1289001
Molecular FormulaC19H17ClFN3O4
Molecular Weight405.81 g/mol
Exact Mass405.09
IUPAC Name(3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C(c1ccco1)N1CCN([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C19H17ClFN3O4/c20-13-10-12(3-4-14(13)21)24-17(25)11-15(18(24)26)22-5-7-23(8-6-22)19(27)16-2-1-9-28-16/h1-4,9-10,15H,5-8,11H2/t15-/m0/s1
InChIKeySXEPLOATSJYNLY-HNNXBMFYSA-N
XLogP2.16
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358160
(3S)-1-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 683224
1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 5166097
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
CID 2950565
2-(3-chloro-4-fluoroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004662
ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 3373929
(4S)-1-(4-chlorophenyl)-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 7337206
(3S)-1-(3-chlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 793181
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
1-(3-chlorophenyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2949652
[4-(2-chloro-4-pyrrol-1-ylphenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 91674750

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 1289001) is (3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione is O=C(c1ccco1)N1CCN([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1.
What is the InChIKey of (3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is SXEPLOATSJYNLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17ClFN3O4/c20-13-10-12(3-4-14(13)21)24-17(25)11-15(18(24)26)22-5-7-23(8-6-22)19(27)16-2-1-9-28-16/h1-4,9-10,15H,5-8,11H2/t15-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 405.81 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1289001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).