4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine

C18H22Cl3N5O — CID 85472136

IUPAC4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2nc(NCC3CCN(C)CC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C18H22Cl3N5O/c1-26-8-6-12(7-9-26)11-22-17-24-15(23-16(25-17)18(19,20)21)13-4-3-5-14(10-13)27-2/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,23,24,25)
InChIKeyBYPNKJMRTWVXOI-UHFFFAOYSA-N
MW430.77 g/mol
LogP4.13
Rot. Bonds5

About 4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 85472136) has the molecular formula C18H22Cl3N5O and a molecular weight of 430.77 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID85472136
Molecular FormulaC18H22Cl3N5O
Molecular Weight430.77 g/mol
Exact Mass429.09
IUPAC Name4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2nc(NCC3CCN(C)CC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C18H22Cl3N5O/c1-26-8-6-12(7-9-26)11-22-17-24-15(23-16(25-17)18(19,20)21)13-4-3-5-14(10-13)27-2/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,23,24,25)
InChIKeyBYPNKJMRTWVXOI-UHFFFAOYSA-N
XLogP4.13
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 85472136) is 4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine is COc1cccc(-c2nc(NCC3CCN(C)CC3)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is BYPNKJMRTWVXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N5O/c1-26-8-6-12(7-9-26)11-22-17-24-15(23-16(25-17)18(19,20)21)13-4-3-5-14(10-13)27-2/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,23,24,25).
What are the key properties of 4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 430.77 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 85472136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).