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

C20H26Cl3N5O — CID 85473286

IUPAC4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2nc(NCC3CCN(C(C)C)CC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C20H26Cl3N5O/c1-13(2)28-9-7-14(8-10-28)12-24-19-26-17(25-18(27-19)20(21,22)23)15-5-4-6-16(11-15)29-3/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,24,25,26,27)
InChIKeyIKNYWVKDASWSSI-UHFFFAOYSA-N
MW458.82 g/mol
LogP4.91
Rot. Bonds6

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

4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 85473286) has the molecular formula C20H26Cl3N5O and a molecular weight of 458.82 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID85473286
Molecular FormulaC20H26Cl3N5O
Molecular Weight458.82 g/mol
Exact Mass457.12
IUPAC Name4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2nc(NCC3CCN(C(C)C)CC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C20H26Cl3N5O/c1-13(2)28-9-7-14(8-10-28)12-24-19-26-17(25-18(27-19)20(21,22)23)15-5-4-6-16(11-15)29-3/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,24,25,26,27)
InChIKeyIKNYWVKDASWSSI-UHFFFAOYSA-N
XLogP4.91
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.82
LogP ≤ 54.91
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 4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 85473286) is 4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine is COc1cccc(-c2nc(NCC3CCN(C(C)C)CC3)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is IKNYWVKDASWSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl3N5O/c1-13(2)28-9-7-14(8-10-28)12-24-19-26-17(25-18(27-19)20(21,22)23)15-5-4-6-16(11-15)29-3/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,24,25,26,27).
What are the key properties of 4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 458.82 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 85473286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).