(E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide

C21H19F3N8O — CID 130328712

IUPAC(E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide
SMILESC=C/N=C(C#N)/C=C(\C)Nc1nc(NC2C3COCC32)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C21H19F3N8O/c1-3-26-12(8-25)7-11(2)27-19-30-18(15-5-4-6-16(28-15)21(22,23)24)31-20(32-19)29-17-13-9-33-10-14(13)17/h3-7,13-14,17H,1,9-10H2,2H3,(H2,27,29,30,31,32)/b11-7+,26-12-
InChIKeyCKMAKXSPTMCNEM-QGKKJOCRSA-N
MW456.43 g/mol
LogP3.43
Rot. Bonds7

About (E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide

(E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide (PubChem CID 130328712) has the molecular formula C21H19F3N8O and a molecular weight of 456.43 g/mol. Its IUPAC name is (E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide.

Molecular Properties

Compound Name(E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide
PubChem CID130328712
Molecular FormulaC21H19F3N8O
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name(E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide
SMILESC=C/N=C(C#N)/C=C(\C)Nc1nc(NC2C3COCC32)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C21H19F3N8O/c1-3-26-12(8-25)7-11(2)27-19-30-18(15-5-4-6-16(28-15)21(22,23)24)31-20(32-19)29-17-13-9-33-10-14(13)17/h3-7,13-14,17H,1,9-10H2,2H3,(H2,27,29,30,31,32)/b11-7+,26-12-
InChIKeyCKMAKXSPTMCNEM-QGKKJOCRSA-N
XLogP3.43
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide?
The IUPAC name of (E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide (CID 130328712) is (E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide.
What is the SMILES notation for (E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide?
The canonical SMILES for (E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide is C=C/N=C(C#N)/C=C(\C)Nc1nc(NC2C3COCC32)nc(-c2cccc(C(F)(F)F)n2)n1.
What is the InChIKey of (E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide?
The InChIKey is CKMAKXSPTMCNEM-QGKKJOCRSA-N. The full InChI is InChI=1S/C21H19F3N8O/c1-3-26-12(8-25)7-11(2)27-19-30-18(15-5-4-6-16(28-15)21(22,23)24)31-20(32-19)29-17-13-9-33-10-14(13)17/h3-7,13-14,17H,1,9-10H2,2H3,(H2,27,29,30,31,32)/b11-7+,26-12-.
What are the key properties of (E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide?
(E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide has a molecular weight of 456.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethenyl-3-[[4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]but-2-enimidoyl cyanide is sourced from PubChem (CID 130328712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).