2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide

C21H22F2N4O5 — CID 55543486

IUPAC2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C21H22F2N4O5/c1-14(19(28)24-15-6-8-16(9-7-15)27(30)31)25-10-12-26(13-11-25)20(29)17-4-2-3-5-18(17)32-21(22)23/h2-9,14,21H,10-13H2,1H3,(H,24,28)
InChIKeyGGMAGZRFFPDQIH-UHFFFAOYSA-N
MW448.43 g/mol
LogP2.98
Rot. Bonds7

About 2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide

2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 55543486) has the molecular formula C21H22F2N4O5 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
PubChem CID55543486
Molecular FormulaC21H22F2N4O5
Molecular Weight448.43 g/mol
Exact Mass448.16
IUPAC Name2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C21H22F2N4O5/c1-14(19(28)24-15-6-8-16(9-7-15)27(30)31)25-10-12-26(13-11-25)20(29)17-4-2-3-5-18(17)32-21(22)23/h2-9,14,21H,10-13H2,1H3,(H,24,28)
InChIKeyGGMAGZRFFPDQIH-UHFFFAOYSA-N
XLogP2.98
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 42888082
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 55543734
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
[2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone
CID 133468139
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)propanamide
CID 18284057
2-(4-benzoylpiperazin-1-yl)-N-(4-fluorophenyl)propanamide
CID 18082983
N-phenyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide
CID 46406003
N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46630855
N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 3957951
(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27172955
(2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide
CID 95334760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide (CID 55543486) is 2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide is CC(C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccccc2OC(F)F)CC1.
What is the InChIKey of 2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide?
The InChIKey is GGMAGZRFFPDQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O5/c1-14(19(28)24-15-6-8-16(9-7-15)27(30)31)25-10-12-26(13-11-25)20(29)17-4-2-3-5-18(17)32-21(22)23/h2-9,14,21H,10-13H2,1H3,(H,24,28).
What are the key properties of 2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide?
2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 448.43 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 55543486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).