1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile

C18H18F3N7 — CID 139359138

IUPAC1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile
SMILESC=N/C=C(/c1nccc(N2CCC(C#N)CC2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H18F3N7/c1-23-11-14(28-9-6-24-15(12-28)18(19,20)21)17-25-5-2-16(26-17)27-7-3-13(10-22)4-8-27/h2,5-6,11-13H,1,3-4,7-9H2/b14-11-
InChIKeyLNDCUVBYDWPOCX-KAMYIIQDSA-N
MW389.39 g/mol
LogP3.01
Rot. Bonds4

About 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile

1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile (PubChem CID 139359138) has the molecular formula C18H18F3N7 and a molecular weight of 389.39 g/mol. Its IUPAC name is 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile
PubChem CID139359138
Molecular FormulaC18H18F3N7
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Name1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile
SMILESC=N/C=C(/c1nccc(N2CCC(C#N)CC2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H18F3N7/c1-23-11-14(28-9-6-24-15(12-28)18(19,20)21)17-25-5-2-16(26-17)27-7-3-13(10-22)4-8-27/h2,5-6,11-13H,1,3-4,7-9H2/b14-11-
InChIKeyLNDCUVBYDWPOCX-KAMYIIQDSA-N
XLogP3.01
TPSA80.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile (CID 139359138) is 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile is C=N/C=C(/c1nccc(N2CCC(C#N)CC2)n1)N1C=C(C(F)(F)F)N=CC1.
What is the InChIKey of 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile?
The InChIKey is LNDCUVBYDWPOCX-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H18F3N7/c1-23-11-14(28-9-6-24-15(12-28)18(19,20)21)17-25-5-2-16(26-17)27-7-3-13(10-22)4-8-27/h2,5-6,11-13H,1,3-4,7-9H2/b14-11-.
What are the key properties of 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile?
1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile has a molecular weight of 389.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 139359138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).