2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C18H22Cl3N5O3 — CID 85472663

IUPAC2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCOc1ccc(-c2nc(N3CCN(CCO)CC3)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C18H22Cl3N5O3/c1-28-13-4-3-12(11-14(13)29-2)15-22-16(18(19,20)21)24-17(23-15)26-7-5-25(6-8-26)9-10-27/h3-4,11,27H,5-10H2,1-2H3
InChIKeyDQEXTIVWOMJJIO-UHFFFAOYSA-N
MW462.77 g/mol
LogP2.50
Rot. Bonds6

About 2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 85472663) has the molecular formula C18H22Cl3N5O3 and a molecular weight of 462.77 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID85472663
Molecular FormulaC18H22Cl3N5O3
Molecular Weight462.77 g/mol
Exact Mass461.08
IUPAC Name2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCOc1ccc(-c2nc(N3CCN(CCO)CC3)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C18H22Cl3N5O3/c1-28-13-4-3-12(11-14(13)29-2)15-22-16(18(19,20)21)24-17(23-15)26-7-5-25(6-8-26)9-10-27/h3-4,11,27H,5-10H2,1-2H3
InChIKeyDQEXTIVWOMJJIO-UHFFFAOYSA-N
XLogP2.50
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.77
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane
CID 118250354
2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol
CID 121312138
2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol
CID 22997421
2-(4-methylpiperazin-1-yl)-4-phenyl-6-(trichloromethyl)-1,3,5-triazine
CID 118250258
1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
CID 118250333
1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine
CID 118250581
3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid
CID 159011649
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine
CID 630454
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
2-(8-methoxynaphthalen-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 175049139
1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
CID 118250247

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 85472663) is 2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is COc1ccc(-c2nc(N3CCN(CCO)CC3)nc(C(Cl)(Cl)Cl)n2)cc1OC.
What is the InChIKey of 2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is DQEXTIVWOMJJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N5O3/c1-28-13-4-3-12(11-14(13)29-2)15-22-16(18(19,20)21)24-17(23-15)26-7-5-25(6-8-26)9-10-27/h3-4,11,27H,5-10H2,1-2H3.
What are the key properties of 2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 462.77 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 85472663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).