4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine

C23H26Cl3N5 — CID 85472274

IUPAC4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCC(C)N1CCC(CNc2nc(-c3ccc4ccccc4c3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C23H26Cl3N5/c1-15(2)31-11-9-16(10-12-31)14-27-22-29-20(28-21(30-22)23(24,25)26)19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,27,28,29,30)
InChIKeyIYCSRGPVVXEVKG-UHFFFAOYSA-N
MW478.86 g/mol
LogP6.05
Rot. Bonds5

About 4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 85472274) has the molecular formula C23H26Cl3N5 and a molecular weight of 478.86 g/mol. Its IUPAC name is 4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID85472274
Molecular FormulaC23H26Cl3N5
Molecular Weight478.86 g/mol
Exact Mass477.13
IUPAC Name4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCC(C)N1CCC(CNc2nc(-c3ccc4ccccc4c3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C23H26Cl3N5/c1-15(2)31-11-9-16(10-12-31)14-27-22-29-20(28-21(30-22)23(24,25)26)19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,27,28,29,30)
InChIKeyIYCSRGPVVXEVKG-UHFFFAOYSA-N
XLogP6.05
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.86
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 85472274) is 4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine is CC(C)N1CCC(CNc2nc(-c3ccc4ccccc4c3)nc(C(Cl)(Cl)Cl)n2)CC1.
What is the InChIKey of 4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is IYCSRGPVVXEVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl3N5/c1-15(2)31-11-9-16(10-12-31)14-27-22-29-20(28-21(30-22)23(24,25)26)19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,27,28,29,30).
What are the key properties of 4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 478.86 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 85472274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).