(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide

C22H23FN4O5 — CID 46104267

IUPAC(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O5/c23-17-8-4-15(5-9-17)20(28)24-12-2-13-25-21(29)19-3-1-14-26(19)22(30)16-6-10-18(11-7-16)27(31)32/h4-11,19H,1-3,12-14H2,(H,24,28)(H,25,29)/t19-/m1/s1
InChIKeyIVYQOTUAWMEXRB-LJQANCHMSA-N
MW442.45 g/mol
LogP2.27
Rot. Bonds8

About (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide

(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 46104267) has the molecular formula C22H23FN4O5 and a molecular weight of 442.45 g/mol. Its IUPAC name is (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide
PubChem CID46104267
Molecular FormulaC22H23FN4O5
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O5/c23-17-8-4-15(5-9-17)20(28)24-12-2-13-25-21(29)19-3-1-14-26(19)22(30)16-6-10-18(11-7-16)27(31)32/h4-11,19H,1-3,12-14H2,(H,24,28)(H,25,29)/t19-/m1/s1
InChIKeyIVYQOTUAWMEXRB-LJQANCHMSA-N
XLogP2.27
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2R)-1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729847
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 47019414
1-[3-[(4-nitrobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356395
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46388282
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90349211
1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50829892
(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 39984741
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50830840
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119170941
(2R)-N-(3-benzamidopropyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 24720594
(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide (CID 46104267) is (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide is O=C(NCCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is IVYQOTUAWMEXRB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23FN4O5/c23-17-8-4-15(5-9-17)20(28)24-12-2-13-25-21(29)19-3-1-14-26(19)22(30)16-6-10-18(11-7-16)27(31)32/h4-11,19H,1-3,12-14H2,(H,24,28)(H,25,29)/t19-/m1/s1.
What are the key properties of (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide?
(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46104267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).