4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine

C27H34F3N7 — CID 117090153

IUPAC4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H34F3N7/c1-3-37(4-2)26-34-24(31-18-21-11-8-12-22(17-21)27(28,29)30)33-25(35-26)32-23-13-15-36(16-14-23)19-20-9-6-5-7-10-20/h5-12,17,23H,3-4,13-16,18-19H2,1-2H3,(H2,31,32,33,34,35)
InChIKeyJKNAZNGJRAXYEZ-UHFFFAOYSA-N
MW513.61 g/mol
LogP5.43
Rot. Bonds10

About 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine

4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 117090153) has the molecular formula C27H34F3N7 and a molecular weight of 513.61 g/mol. Its IUPAC name is 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID117090153
Molecular FormulaC27H34F3N7
Molecular Weight513.61 g/mol
Exact Mass513.28
IUPAC Name4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H34F3N7/c1-3-37(4-2)26-34-24(31-18-21-11-8-12-22(17-21)27(28,29)30)33-25(35-26)32-23-13-15-36(16-14-23)19-20-9-6-5-7-10-20/h5-12,17,23H,3-4,13-16,18-19H2,1-2H3,(H2,31,32,33,34,35)
InChIKeyJKNAZNGJRAXYEZ-UHFFFAOYSA-N
XLogP5.43
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
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4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
CID 117088890
2-N-(1-benzylpiperidin-4-yl)-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 113258961
2-[(1-benzylpiperidin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117093231
2-N-(1-benzylpiperidin-4-yl)-4-N-cyclopentyl-6-N-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 134108561
2-N,4-N-bis(1-benzylpiperidin-4-yl)-6-methylpyrimidine-2,4-diamine
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CID 10948807
4-N-benzyl-6-piperidin-1-yl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
CID 23984522
2-N,2-N-diethyl-6-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 80772562
4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane
CID 158892668
6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 11540669
N'-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine (CID 117090153) is 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(NC2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JKNAZNGJRAXYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7/c1-3-37(4-2)26-34-24(31-18-21-11-8-12-22(17-21)27(28,29)30)33-25(35-26)32-23-13-15-36(16-14-23)19-20-9-6-5-7-10-20/h5-12,17,23H,3-4,13-16,18-19H2,1-2H3,(H2,31,32,33,34,35).
What are the key properties of 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 513.61 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-benzylpiperidin-4-yl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 117090153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).