4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide

C24H25Cl3N4O2 — CID 59816434

IUPAC4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(-c3nc(C)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C24H25Cl3N4O2/c1-3-4-5-6-15-33-20-13-9-18(10-14-20)22(32)30-19-11-7-17(8-12-19)21-28-16(2)29-23(31-21)24(25,26)27/h7-14H,3-6,15H2,1-2H3,(H,30,32)
InChIKeyKVGLEPLXTFQWSI-UHFFFAOYSA-N
MW507.85 g/mol
LogP6.89
Rot. Bonds9

About 4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide

4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide (PubChem CID 59816434) has the molecular formula C24H25Cl3N4O2 and a molecular weight of 507.85 g/mol. Its IUPAC name is 4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide
PubChem CID59816434
Molecular FormulaC24H25Cl3N4O2
Molecular Weight507.85 g/mol
Exact Mass506.10
IUPAC Name4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(-c3nc(C)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C24H25Cl3N4O2/c1-3-4-5-6-15-33-20-13-9-18(10-14-20)22(32)30-19-11-7-17(8-12-19)21-28-16(2)29-23(31-21)24(25,26)27/h7-14H,3-6,15H2,1-2H3,(H,30,32)
InChIKeyKVGLEPLXTFQWSI-UHFFFAOYSA-N
XLogP6.89
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt
CID 89331044
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 4951578
diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate
CID 24822338
4-pentoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 17340246

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide (CID 59816434) is 4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide is CCCCCCOc1ccc(C(=O)Nc2ccc(-c3nc(C)nc(C(Cl)(Cl)Cl)n3)cc2)cc1.
What is the InChIKey of 4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide?
The InChIKey is KVGLEPLXTFQWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N4O2/c1-3-4-5-6-15-33-20-13-9-18(10-14-20)22(32)30-19-11-7-17(8-12-19)21-28-16(2)29-23(31-21)24(25,26)27/h7-14H,3-6,15H2,1-2H3,(H,30,32).
What are the key properties of 4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide?
4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide has a molecular weight of 507.85 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 59816434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).