N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide

C20H22BrClFN3O2 — CID 108882573

IUPACN-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H22BrClFN3O2/c21-15-6-7-19(16(22)14-15)28-13-3-8-24-20(27)26-11-9-25(10-12-26)18-5-2-1-4-17(18)23/h1-2,4-7,14H,3,8-13H2,(H,24,27)
InChIKeyKHRDBXGMIRKHGM-UHFFFAOYSA-N
MW470.77 g/mol
LogP4.54
Rot. Bonds6

About N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide

N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 108882573) has the molecular formula C20H22BrClFN3O2 and a molecular weight of 470.77 g/mol. Its IUPAC name is N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID108882573
Molecular FormulaC20H22BrClFN3O2
Molecular Weight470.77 g/mol
Exact Mass469.06
IUPAC NameN-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H22BrClFN3O2/c21-15-6-7-19(16(22)14-15)28-13-3-8-24-20(27)26-11-9-25(10-12-26)18-5-2-1-4-17(18)23/h1-2,4-7,14H,3,8-13H2,(H,24,27)
InChIKeyKHRDBXGMIRKHGM-UHFFFAOYSA-N
XLogP4.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.77
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602
4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide
CID 108882635
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108882634
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylpiperidine-1-carboxamide
CID 108882317
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 112977019
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(2-morpholin-4-ylphenyl)urea
CID 108882483
4-(3-chlorophenyl)-N-[2-(2-fluorophenoxy)ethyl]piperazine-1-carboxamide
CID 27535774
4-(2-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 27534631
N-[2-(2,4-dichlorophenyl)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108990215
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022378
N-[2-(2-chlorophenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112970539

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide (CID 108882573) is N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide is O=C(NCCCOc1ccc(Br)cc1Cl)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is KHRDBXGMIRKHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClFN3O2/c21-15-6-7-19(16(22)14-15)28-13-3-8-24-20(27)26-11-9-25(10-12-26)18-5-2-1-4-17(18)23/h1-2,4-7,14H,3,8-13H2,(H,24,27).
What are the key properties of N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 470.77 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 108882573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).