(6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one

C20H27F3N8O2 — CID 153355857

IUPAC(6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one
SMILES[H]/N=C1C(=C(/CO)NC(C)NCC(=C/N)/C=N/Cc2ccc(C(F)(F)F)nc2)/NC(=O)CN/1C
InChIInChI=1S/C20H27F3N8O2/c1-12(29-15(11-32)18-19(25)31(2)10-17(33)30-18)27-9-14(5-24)7-26-6-13-3-4-16(28-8-13)20(21,22)23/h3-5,7-8,12,25,27,29,32H,6,9-11,24H2,1-2H3,(H,30,33)/b14-5+,18-15+,25-19-,26-7+
InChIKeyMHTKAESNNHUODQ-KVKGFIQGSA-N
MW468.48 g/mol
LogP0.28
Rot. Bonds9

About (6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one

(6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one (PubChem CID 153355857) has the molecular formula C20H27F3N8O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is (6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one.

Molecular Properties

Compound Name(6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one
PubChem CID153355857
Molecular FormulaC20H27F3N8O2
Molecular Weight468.48 g/mol
Exact Mass468.22
IUPAC Name(6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one
SMILES[H]/N=C1C(=C(/CO)NC(C)NCC(=C/N)/C=N/Cc2ccc(C(F)(F)F)nc2)/NC(=O)CN/1C
InChIInChI=1S/C20H27F3N8O2/c1-12(29-15(11-32)18-19(25)31(2)10-17(33)30-18)27-9-14(5-24)7-26-6-13-3-4-16(28-8-13)20(21,22)23/h3-5,7-8,12,25,27,29,32H,6,9-11,24H2,1-2H3,(H,30,33)/b14-5+,18-15+,25-19-,26-7+
InChIKeyMHTKAESNNHUODQ-KVKGFIQGSA-N
XLogP0.28
TPSA151.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one?
The IUPAC name of (6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one (CID 153355857) is (6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one.
What is the SMILES notation for (6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one?
The canonical SMILES for (6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one is [H]/N=C1C(=C(/CO)NC(C)NCC(=C/N)/C=N/Cc2ccc(C(F)(F)F)nc2)/NC(=O)CN/1C.
What is the InChIKey of (6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one?
The InChIKey is MHTKAESNNHUODQ-KVKGFIQGSA-N. The full InChI is InChI=1S/C20H27F3N8O2/c1-12(29-15(11-32)18-19(25)31(2)10-17(33)30-18)27-9-14(5-24)7-26-6-13-3-4-16(28-8-13)20(21,22)23/h3-5,7-8,12,25,27,29,32H,6,9-11,24H2,1-2H3,(H,30,33)/b14-5+,18-15+,25-19-,26-7+.
What are the key properties of (6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one?
(6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one has a molecular weight of 468.48 g/mol, XLogP of 0.28, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one is sourced from PubChem (CID 153355857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).