N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine

C25H30F3N9 — CID 139358609

IUPACN-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(N2CCCC(c3n[nH]c(C4CCCCC4)n3)C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C25H30F3N9/c1-29-14-19(36-13-11-30-20(16-36)25(26,27)28)24-31-10-9-21(32-24)37-12-5-8-18(15-37)23-33-22(34-35-23)17-6-3-2-4-7-17/h9-11,14,16-18H,1-8,12-13,15H2,(H,33,34,35)/b19-14-
InChIKeyXFDVVDLRUAJIBB-RGEXLXHISA-N
MW513.57 g/mol
LogP4.82
Rot. Bonds6

About N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine

N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine (PubChem CID 139358609) has the molecular formula C25H30F3N9 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
PubChem CID139358609
Molecular FormulaC25H30F3N9
Molecular Weight513.57 g/mol
Exact Mass513.26
IUPAC NameN-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(N2CCCC(c3n[nH]c(C4CCCCC4)n3)C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C25H30F3N9/c1-29-14-19(36-13-11-30-20(16-36)25(26,27)28)24-31-10-9-21(32-24)37-12-5-8-18(15-37)23-33-22(34-35-23)17-6-3-2-4-7-17/h9-11,14,16-18H,1-8,12-13,15H2,(H,33,34,35)/b19-14-
InChIKeyXFDVVDLRUAJIBB-RGEXLXHISA-N
XLogP4.82
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine (CID 139358609) is N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine is C=N/C=C(/c1nccc(N2CCCC(c3n[nH]c(C4CCCCC4)n3)C2)n1)N1C=C(C(F)(F)F)N=CC1.
What is the InChIKey of N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The InChIKey is XFDVVDLRUAJIBB-RGEXLXHISA-N. The full InChI is InChI=1S/C25H30F3N9/c1-29-14-19(36-13-11-30-20(16-36)25(26,27)28)24-31-10-9-21(32-24)37-12-5-8-18(15-37)23-33-22(34-35-23)17-6-3-2-4-7-17/h9-11,14,16-18H,1-8,12-13,15H2,(H,33,34,35)/b19-14-.
What are the key properties of N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine has a molecular weight of 513.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[4-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine is sourced from PubChem (CID 139358609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).