N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide

C19H19F2N3O4 — CID 49391007

IUPACN-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1cccc(OC(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C19H19F2N3O4/c20-19(21)28-15-5-3-4-13(10-15)12-22-18(25)16-11-14(24(26)27)6-7-17(16)23-8-1-2-9-23/h3-7,10-11,19H,1-2,8-9,12H2,(H,22,25)
InChIKeyHLPIAQDOJKXMON-UHFFFAOYSA-N
MW391.37 g/mol
LogP3.73
Rot. Bonds7

About N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide

N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 49391007) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID49391007
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC NameN-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1cccc(OC(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C19H19F2N3O4/c20-19(21)28-15-5-3-4-13(10-15)12-22-18(25)16-11-14(24(26)27)6-7-17(16)23-8-1-2-9-23/h3-7,10-11,19H,1-2,8-9,12H2,(H,22,25)
InChIKeyHLPIAQDOJKXMON-UHFFFAOYSA-N
XLogP3.73
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 60556393
N-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 7409532
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674
N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 35096217
5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 55466291
N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55595517
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
CID 46582038
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765
N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 49336590

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 49391007) is N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide is O=C(NCc1cccc(OC(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is HLPIAQDOJKXMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O4/c20-19(21)28-15-5-3-4-13(10-15)12-22-18(25)16-11-14(24(26)27)6-7-17(16)23-8-1-2-9-23/h3-7,10-11,19H,1-2,8-9,12H2,(H,22,25).
What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 391.37 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 49391007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).