4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one

C20H18Cl2FN5O4 — CID 55807852

IUPAC4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H18Cl2FN5O4/c21-13-8-15(22)19(24-10-13)25-3-5-26(6-4-25)20(30)12-7-18(29)27(11-12)14-1-2-16(23)17(9-14)28(31)32/h1-2,8-10,12H,3-7,11H2
InChIKeyNZZAJBMNCXTOIW-UHFFFAOYSA-N
MW482.30 g/mol
LogP3.14
Rot. Bonds4

About 4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one

4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one (PubChem CID 55807852) has the molecular formula C20H18Cl2FN5O4 and a molecular weight of 482.30 g/mol. Its IUPAC name is 4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
PubChem CID55807852
Molecular FormulaC20H18Cl2FN5O4
Molecular Weight482.30 g/mol
Exact Mass481.07
IUPAC Name4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H18Cl2FN5O4/c21-13-8-15(22)19(24-10-13)25-3-5-26(6-4-25)20(30)12-7-18(29)27(11-12)14-1-2-16(23)17(9-14)28(31)32/h1-2,8-10,12H,3-7,11H2
InChIKeyNZZAJBMNCXTOIW-UHFFFAOYSA-N
XLogP3.14
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide
CID 55571165
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
1-(3-chloro-4-fluorophenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4278143
4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 166199165
N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55787698
1-(4-chlorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17082146
N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55762901
N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55536945
N-cyclooctyl-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46572698
4-(3,4-dihydro-2H-1,6-naphthyridine-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 167784016
(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 25470839
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one (CID 55807852) is 4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one is O=C(C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1)N1CCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one?
The InChIKey is NZZAJBMNCXTOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN5O4/c21-13-8-15(22)19(24-10-13)25-3-5-26(6-4-25)20(30)12-7-18(29)27(11-12)14-1-2-16(23)17(9-14)28(31)32/h1-2,8-10,12H,3-7,11H2.
What are the key properties of 4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one?
4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one has a molecular weight of 482.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 55807852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).