N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide

C18H18F6IN5O2 — CID 170392953

IUPACN-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(Nc2ccc(I)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C18H18F6IN5O2/c1-2-3-4-5-12(31)27-15-28-14(26-11-8-6-10(25)7-9-11)29-16(30-15)32-13(17(19,20)21)18(22,23)24/h6-9,13H,2-5H2,1H3,(H2,26,27,28,29,30,31)
InChIKeyJPAYLODFNKKUFM-UHFFFAOYSA-N
MW577.27 g/mol
LogP5.61
Rot. Bonds9

About N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide

N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide (PubChem CID 170392953) has the molecular formula C18H18F6IN5O2 and a molecular weight of 577.27 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide
PubChem CID170392953
Molecular FormulaC18H18F6IN5O2
Molecular Weight577.27 g/mol
Exact Mass577.04
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(Nc2ccc(I)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C18H18F6IN5O2/c1-2-3-4-5-12(31)27-15-28-14(26-11-8-6-10(25)7-9-11)29-16(30-15)32-13(17(19,20)21)18(22,23)24/h6-9,13H,2-5H2,1H3,(H2,26,27,28,29,30,31)
InChIKeyJPAYLODFNKKUFM-UHFFFAOYSA-N
XLogP5.61
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide
CID 14619504
6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 3094597
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N,N'-bis(4-iodophenyl)nonanediamide
CID 4507998
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880
3-[butyl(methyl)amino]-N-(4-iodophenyl)propanamide
CID 108795422
N-(4-acetamidophenyl)hexanamide
CID 4953736
6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
CID 5124094
N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide
CID 3714100
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N-(4-heptylphenyl)heptanamide
CID 101077737

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide (CID 170392953) is N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide is CCCCCC(=O)Nc1nc(Nc2ccc(I)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide?
The InChIKey is JPAYLODFNKKUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6IN5O2/c1-2-3-4-5-12(31)27-15-28-14(26-11-8-6-10(25)7-9-11)29-16(30-15)32-13(17(19,20)21)18(22,23)24/h6-9,13H,2-5H2,1H3,(H2,26,27,28,29,30,31).
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide?
N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide has a molecular weight of 577.27 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(4-iodoanilino)-1,3,5-triazin-2-yl]hexanamide is sourced from PubChem (CID 170392953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).