N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide

C21H18ClN3O4 — CID 1243960

IUPACN-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H18ClN3O4/c22-15-7-5-8-16(20(15)24-12-3-4-13-24)23-21(26)19-11-10-18(29-19)14-6-1-2-9-17(14)25(27)28/h1-2,5-11H,3-4,12-13H2,(H,23,26)
InChIKeyHKPGNCGGLYGDEN-UHFFFAOYSA-N
MW411.85 g/mol
LogP5.36
Rot. Bonds5

About N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide

N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 1243960) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID1243960
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC NameN-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H18ClN3O4/c22-15-7-5-8-16(20(15)24-12-3-4-13-24)23-21(26)19-11-10-18(29-19)14-6-1-2-9-17(14)25(27)28/h1-2,5-11H,3-4,12-13H2,(H,23,26)
InChIKeyHKPGNCGGLYGDEN-UHFFFAOYSA-N
XLogP5.36
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-2-piperidin-1-ylphenyl)-5-nitrofuran-2-carboxamide
CID 952498
5-(2-chlorophenyl)-N-(2-nitrophenyl)furan-2-carboxamide
CID 2946540
N-(3-chloro-4-morpholin-4-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1244911
N-[2-(4-methylpiperidin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1294332
N-(4-chloro-2,5-dimethoxyphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1315583
5-(2-nitrophenyl)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17111769
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17319265
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22776195
N-(2,4-difluorophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 801149
N-(4-acetamidophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 17426635
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-(2-nitrophenoxy)acetamide
CID 1266149

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide (CID 1243960) is N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide is O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is HKPGNCGGLYGDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c22-15-7-5-8-16(20(15)24-12-3-4-13-24)23-21(26)19-11-10-18(29-19)14-6-1-2-9-17(14)25(27)28/h1-2,5-11H,3-4,12-13H2,(H,23,26).
What are the key properties of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide?
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1243960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).