N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide

C17H15ClFN3O3 — CID 9208214

IUPACN-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C17H15ClFN3O3/c18-14-9-11(3-5-15(14)19)20-17(23)13-10-12(22(24)25)4-6-16(13)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2,(H,20,23)
InChIKeyDRQYSXNQWBXPFH-UHFFFAOYSA-N
MW363.78 g/mol
LogP4.24
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide

N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 9208214) has the molecular formula C17H15ClFN3O3 and a molecular weight of 363.78 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID9208214
Molecular FormulaC17H15ClFN3O3
Molecular Weight363.78 g/mol
Exact Mass363.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C17H15ClFN3O3/c18-14-9-11(3-5-15(14)19)20-17(23)13-10-12(22(24)25)4-6-16(13)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2,(H,20,23)
InChIKeyDRQYSXNQWBXPFH-UHFFFAOYSA-N
XLogP4.24
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55329333
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 43914936
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55817771
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 9208214) is N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(F)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is DRQYSXNQWBXPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O3/c18-14-9-11(3-5-15(14)19)20-17(23)13-10-12(22(24)25)4-6-16(13)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2,(H,20,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 363.78 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 9208214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).