N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide

C19H19BrClFN4O3 — CID 38519204

IUPACN-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H19BrClFN4O3/c20-13-1-3-16(15(22)11-13)23-19(27)5-6-24-7-9-25(10-8-24)17-4-2-14(21)12-18(17)26(28)29/h1-4,11-12H,5-10H2,(H,23,27)
InChIKeyVDDPIVLVXJAZBM-UHFFFAOYSA-N
MW485.74 g/mol
LogP4.30
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide

N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide (PubChem CID 38519204) has the molecular formula C19H19BrClFN4O3 and a molecular weight of 485.74 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide
PubChem CID38519204
Molecular FormulaC19H19BrClFN4O3
Molecular Weight485.74 g/mol
Exact Mass484.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H19BrClFN4O3/c20-13-1-3-16(15(22)11-13)23-19(27)5-6-24-7-9-25(10-8-24)17-4-2-14(21)12-18(17)26(28)29/h1-4,11-12H,5-10H2,(H,23,27)
InChIKeyVDDPIVLVXJAZBM-UHFFFAOYSA-N
XLogP4.30
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.74
LogP ≤ 54.30
H-Bond Donors ≤ 51
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

N-(4-chloro-2-fluorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 30099925
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide
CID 71846087
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 33402077
N-(4-chloro-2-fluorophenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 18133462
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 38516128
1-(4-chlorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4239098
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30741234
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 46518147
N-(4-bromo-2-fluorophenyl)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 24588947

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide (CID 38519204) is N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide is O=C(CCN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide?
The InChIKey is VDDPIVLVXJAZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClFN4O3/c20-13-1-3-16(15(22)11-13)23-19(27)5-6-24-7-9-25(10-8-24)17-4-2-14(21)12-18(17)26(28)29/h1-4,11-12H,5-10H2,(H,23,27).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide?
N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide has a molecular weight of 485.74 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 38519204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).