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

C16H18Cl3N5O — CID 118250581

IUPAC1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine
SMILESCOc1cccc(-c2nc(N3CCC(N)CC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C16H18Cl3N5O/c1-25-12-4-2-3-10(9-12)13-21-14(16(17,18)19)23-15(22-13)24-7-5-11(20)6-8-24/h2-4,9,11H,5-8,20H2,1H3
InChIKeyHATHXVIMWINTLN-UHFFFAOYSA-N
MW402.71 g/mol
LogP3.30
Rot. Bonds3

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

1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine (PubChem CID 118250581) has the molecular formula C16H18Cl3N5O and a molecular weight of 402.71 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine
PubChem CID118250581
Molecular FormulaC16H18Cl3N5O
Molecular Weight402.71 g/mol
Exact Mass401.06
IUPAC Name1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine
SMILESCOc1cccc(-c2nc(N3CCC(N)CC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C16H18Cl3N5O/c1-25-12-4-2-3-10(9-12)13-21-14(16(17,18)19)23-15(22-13)24-7-5-11(20)6-8-24/h2-4,9,11H,5-8,20H2,1H3
InChIKeyHATHXVIMWINTLN-UHFFFAOYSA-N
XLogP3.30
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine?
The IUPAC name of 1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine (CID 118250581) is 1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine?
The canonical SMILES for 1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine is COc1cccc(-c2nc(N3CCC(N)CC3)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine?
The InChIKey is HATHXVIMWINTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3N5O/c1-25-12-4-2-3-10(9-12)13-21-14(16(17,18)19)23-15(22-13)24-7-5-11(20)6-8-24/h2-4,9,11H,5-8,20H2,1H3.
What are the key properties of 1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine?
1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine has a molecular weight of 402.71 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 118250581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).