N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide

C9H9F4N5O4 — CID 54183677

IUPACN-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide
SMILESNC(=O)C(F)(F)CNC(=O)C(F)(F)Cc1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H9F4N5O4/c10-8(11,1-4-2-15-7(17-4)18(21)22)6(20)16-3-9(12,13)5(14)19/h2H,1,3H2,(H2,14,19)(H,15,17)(H,16,20)
InChIKeyPDQDMZSWUITBEE-UHFFFAOYSA-N
MW327.19 g/mol
LogP-0.27
Rot. Bonds7

About N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide

N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide (PubChem CID 54183677) has the molecular formula C9H9F4N5O4 and a molecular weight of 327.19 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide
PubChem CID54183677
Molecular FormulaC9H9F4N5O4
Molecular Weight327.19 g/mol
Exact Mass327.06
IUPAC NameN-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide
SMILESNC(=O)C(F)(F)CNC(=O)C(F)(F)Cc1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H9F4N5O4/c10-8(11,1-4-2-15-7(17-4)18(21)22)6(20)16-3-9(12,13)5(14)19/h2H,1,3H2,(H2,14,19)(H,15,17)(H,16,20)
InChIKeyPDQDMZSWUITBEE-UHFFFAOYSA-N
XLogP-0.27
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
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

2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide
CID 54438941
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CID 54077026
5-(2-nitro-1H-imidazol-5-yl)pentan-1-amine
CID 122641497
1-[(2-methylpropan-2-yl)oxy]-3-(2-nitro-1H-imidazol-5-yl)propan-2-ol
CID 139710416
2-nitro-1H-imidazol-5-amine
CID 68978949
5-bromo-2-nitro-1H-imidazole
CID 14358387
2,5-dinitro-1H-imidazole;N-methylmethanamine
CID 175484751
N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 15077073
N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide
CID 154331347
2-fluoro-5-(2-nitroethyl)-1H-imidazole
CID 11019148
2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide
CID 59017476
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide?
The IUPAC name of N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide (CID 54183677) is N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide.
What is the SMILES notation for N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide?
The canonical SMILES for N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide is NC(=O)C(F)(F)CNC(=O)C(F)(F)Cc1cnc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide?
The InChIKey is PDQDMZSWUITBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N5O4/c10-8(11,1-4-2-15-7(17-4)18(21)22)6(20)16-3-9(12,13)5(14)19/h2H,1,3H2,(H2,14,19)(H,15,17)(H,16,20).
What are the key properties of N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide?
N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide has a molecular weight of 327.19 g/mol, XLogP of -0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 54183677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).