N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C21H27Cl3N6 — CID 85472413

IUPACN-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCCN1CCCC(Nc2nc(-c3ccc(N4CCCC4)cc3)nc(C(Cl)(Cl)Cl)n2)C1
InChIInChI=1S/C21H27Cl3N6/c1-2-29-11-5-6-16(14-29)25-20-27-18(26-19(28-20)21(22,23)24)15-7-9-17(10-8-15)30-12-3-4-13-30/h7-10,16H,2-6,11-14H2,1H3,(H,25,26,27,28)
InChIKeyZXMYBQZQJJQYTH-UHFFFAOYSA-N
MW469.85 g/mol
LogP4.86
Rot. Bonds5

About N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 85472413) has the molecular formula C21H27Cl3N6 and a molecular weight of 469.85 g/mol. Its IUPAC name is N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID85472413
Molecular FormulaC21H27Cl3N6
Molecular Weight469.85 g/mol
Exact Mass468.14
IUPAC NameN-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCCN1CCCC(Nc2nc(-c3ccc(N4CCCC4)cc3)nc(C(Cl)(Cl)Cl)n2)C1
InChIInChI=1S/C21H27Cl3N6/c1-2-29-11-5-6-16(14-29)25-20-27-18(26-19(28-20)21(22,23)24)15-7-9-17(10-8-15)30-12-3-4-13-30/h7-10,16H,2-6,11-14H2,1H3,(H,25,26,27,28)
InChIKeyZXMYBQZQJJQYTH-UHFFFAOYSA-N
XLogP4.86
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 54.86
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 N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 85472413) is N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is CCN1CCCC(Nc2nc(-c3ccc(N4CCCC4)cc3)nc(C(Cl)(Cl)Cl)n2)C1.
What is the InChIKey of N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is ZXMYBQZQJJQYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl3N6/c1-2-29-11-5-6-16(14-29)25-20-27-18(26-19(28-20)21(22,23)24)15-7-9-17(10-8-15)30-12-3-4-13-30/h7-10,16H,2-6,11-14H2,1H3,(H,25,26,27,28).
What are the key properties of N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 469.85 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 85472413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).