N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide

C23H27BrF3N3O2 — CID 90853118

IUPACN-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCCN2CCN(c3ccc(Br)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H27BrF3N3O2/c1-32-19-7-4-17(5-8-19)22(31)28-10-2-3-11-29-12-14-30(15-13-29)18-6-9-21(24)20(16-18)23(25,26)27/h4-9,16H,2-3,10-15H2,1H3,(H,28,31)
InChIKeyMUBMSOCGJGZFHN-UHFFFAOYSA-N
MW514.39 g/mol
LogP4.81
Rot. Bonds8

About N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide

N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide (PubChem CID 90853118) has the molecular formula C23H27BrF3N3O2 and a molecular weight of 514.39 g/mol. Its IUPAC name is N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide
PubChem CID90853118
Molecular FormulaC23H27BrF3N3O2
Molecular Weight514.39 g/mol
Exact Mass513.12
IUPAC NameN-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCCN2CCN(c3ccc(Br)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H27BrF3N3O2/c1-32-19-7-4-17(5-8-19)22(31)28-10-2-3-11-29-12-14-30(15-13-29)18-6-9-21(24)20(16-18)23(25,26)27/h4-9,16H,2-3,10-15H2,1H3,(H,28,31)
InChIKeyMUBMSOCGJGZFHN-UHFFFAOYSA-N
XLogP4.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 31568208
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-phenylbenzamide
CID 41277718
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 41277702
N-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]naphthalene-2-carboxamide
CID 11270403
4-imidazol-1-yl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 44589177
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 42266376
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885248
4-cyano-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266430
4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
CID 106845802
3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 39990286
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide (CID 90853118) is N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCCCN2CCN(c3ccc(Br)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide?
The InChIKey is MUBMSOCGJGZFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrF3N3O2/c1-32-19-7-4-17(5-8-19)22(31)28-10-2-3-11-29-12-14-30(15-13-29)18-6-9-21(24)20(16-18)23(25,26)27/h4-9,16H,2-3,10-15H2,1H3,(H,28,31).
What are the key properties of N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide?
N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide has a molecular weight of 514.39 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-methoxybenzamide is sourced from PubChem (CID 90853118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).