N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid

C21H20F3N5O6 — CID 18392249

IUPACN-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1
InChIInChI=1S/C19H19N5O4.C2HF3O2/c20-17(21)13-4-1-3-12(9-13)11-23-8-7-16(19(23)26)22-18(25)14-5-2-6-15(10-14)24(27)28;3-2(4,5)1(6)7/h1-6,9-10,16H,7-8,11H2,(H3,20,21)(H,22,25);(H,6,7)/t16-;/m0./s1
InChIKeyBELIPOSXPKNUCN-NTISSMGPSA-N
MW495.41 g/mol
LogP2.04
Rot. Bonds6

About N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 18392249) has the molecular formula C21H20F3N5O6 and a molecular weight of 495.41 g/mol. Its IUPAC name is N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid
PubChem CID18392249
Molecular FormulaC21H20F3N5O6
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC NameN-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1
InChIInChI=1S/C19H19N5O4.C2HF3O2/c20-17(21)13-4-1-3-12(9-13)11-23-8-7-16(19(23)26)22-18(25)14-5-2-6-15(10-14)24(27)28;3-2(4,5)1(6)7/h1-6,9-10,16H,7-8,11H2,(H3,20,21)(H,22,25);(H,6,7)/t16-;/m0./s1
InChIKeyBELIPOSXPKNUCN-NTISSMGPSA-N
XLogP2.04
TPSA179.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid 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

3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67365693
N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide
CID 53488341
3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 158823293
3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 22883538
3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 22883537
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide
CID 18392394
3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 22883584
3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67366591
3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 15871024
3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10599734
3-[[(3S)-3-[(2-ethenylphenyl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 174379603
N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide
CID 53384979

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid (CID 18392249) is N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1.
What is the InChIKey of N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BELIPOSXPKNUCN-NTISSMGPSA-N. The full InChI is InChI=1S/C19H19N5O4.C2HF3O2/c20-17(21)13-4-1-3-12(9-13)11-23-8-7-16(19(23)26)22-18(25)14-5-2-6-15(10-14)24(27)28;3-2(4,5)1(6)7/h1-6,9-10,16H,7-8,11H2,(H3,20,21)(H,22,25);(H,6,7)/t16-;/m0./s1.
What are the key properties of N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18392249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).