N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide

C22H24BrF3N2O3 — CID 54468916

IUPACN-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCCCCCCNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrF3N2O3/c23-18-10-6-16(7-11-18)20(29)27-14-4-2-1-3-5-15-28-21(30)17-8-12-19(13-9-17)31-22(24,25)26/h6-13H,1-5,14-15H2,(H,27,29)(H,28,30)
InChIKeyXGXPNUQNZMIUSM-UHFFFAOYSA-N
MW501.34 g/mol
LogP5.46
Rot. Bonds11

About N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide

N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide (PubChem CID 54468916) has the molecular formula C22H24BrF3N2O3 and a molecular weight of 501.34 g/mol. Its IUPAC name is N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide
PubChem CID54468916
Molecular FormulaC22H24BrF3N2O3
Molecular Weight501.34 g/mol
Exact Mass500.09
IUPAC NameN-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCCCCCCNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrF3N2O3/c23-18-10-6-16(7-11-18)20(29)27-14-4-2-1-3-5-15-28-21(30)17-8-12-19(13-9-17)31-22(24,25)26/h6-13H,1-5,14-15H2,(H,27,29)(H,28,30)
InChIKeyXGXPNUQNZMIUSM-UHFFFAOYSA-N
XLogP5.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.34
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-iodopentyl)-4-(trifluoromethoxy)benzamide
CID 107322364
4-(tribromomethoxy)-N-[7-[[4-(tribromomethoxy)benzoyl]amino]heptyl]benzamide
CID 21452884
4-bromo-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 35184223
N-[7-[ethyl-[4-(trifluoromethoxy)benzoyl]amino]heptyl]-4-(trifluoromethoxy)benzamide
CID 21452931
4-bromo-N-hexadecylbenzamide
CID 54791037
4-bromo-N-pentylbenzamide
CID 4167913
N-[3-(3-hydroxyphenoxy)propyl]-4-(trifluoromethoxy)benzamide
CID 142629544
2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242442
N-[4-oxo-4-[4-(trifluoromethoxy)anilino]butyl]benzamide
CID 39753699
N-[3-(3-chloro-4-hydroxyphenoxy)propyl]-4-(trifluoromethoxy)benzamide
CID 174391022
N-prop-2-enyl-4-(trifluoromethoxy)benzamide
CID 22616308
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536

Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide (CID 54468916) is N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide is O=C(NCCCCCCCNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is XGXPNUQNZMIUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF3N2O3/c23-18-10-6-16(7-11-18)20(29)27-14-4-2-1-3-5-15-28-21(30)17-8-12-19(13-9-17)31-22(24,25)26/h6-13H,1-5,14-15H2,(H,27,29)(H,28,30).
What are the key properties of N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide?
N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 501.34 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 54468916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).