2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

C17H18Cl3F3N6O — CID 134261340

IUPAC2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCN1CCC(Nc2nc(Nc3ccc(OC(F)(F)F)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C17H18Cl3F3N6O/c1-29-8-6-11(7-9-29)25-15-27-13(16(18,19)20)26-14(28-15)24-10-2-4-12(5-3-10)30-17(21,22)23/h2-5,11H,6-9H2,1H3,(H2,24,25,26,27,28)
InChIKeyBZJLWVGMZDXRLM-UHFFFAOYSA-N
MW485.73 g/mol
LogP4.85
Rot. Bonds5

About 2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 134261340) has the molecular formula C17H18Cl3F3N6O and a molecular weight of 485.73 g/mol. Its IUPAC name is 2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID134261340
Molecular FormulaC17H18Cl3F3N6O
Molecular Weight485.73 g/mol
Exact Mass484.06
IUPAC Name2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCN1CCC(Nc2nc(Nc3ccc(OC(F)(F)F)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C17H18Cl3F3N6O/c1-29-8-6-11(7-9-29)25-15-27-13(16(18,19)20)26-14(28-15)24-10-2-4-12(5-3-10)30-17(21,22)23/h2-5,11H,6-9H2,1H3,(H2,24,25,26,27,28)
InChIKeyBZJLWVGMZDXRLM-UHFFFAOYSA-N
XLogP4.85
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.73
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 134261303
4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 118250351
4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 10075095
6-ethoxy-2-N-(1-methylpiperidin-4-yl)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 67016013
4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250695
4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250600
1-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 43216489
2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol
CID 10321323
2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4,6-triamine
CID 57399457
(3S,4R)-1,3-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
CID 170208323
4-N-(1-benzylpiperidin-4-yl)-6-N-cyclopentyl-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 134107688
4-methoxy-6-piperidin-1-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 558859

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 134261340) is 2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is CN1CCC(Nc2nc(Nc3ccc(OC(F)(F)F)cc3)nc(C(Cl)(Cl)Cl)n2)CC1.
What is the InChIKey of 2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BZJLWVGMZDXRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3F3N6O/c1-29-8-6-11(7-9-29)25-15-27-13(16(18,19)20)26-14(28-15)24-10-2-4-12(5-3-10)30-17(21,22)23/h2-5,11H,6-9H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 485.73 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 134261340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).