5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile

C12H12F3N7 — CID 163390302

IUPAC5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESC=N/N=C(\N1CCN(c2cnc(C#N)cn2)CC1)C(F)(F)F
InChIInChI=1S/C12H12F3N7/c1-17-20-11(12(13,14)15)22-4-2-21(3-5-22)10-8-18-9(6-16)7-19-10/h7-8H,1-5H2/b20-11-
InChIKeyCVEACNOKRCZZEA-JAIQZWGSSA-N
MW311.27 g/mol
LogP1.05
Rot. Bonds2

About 5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile

5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 163390302) has the molecular formula C12H12F3N7 and a molecular weight of 311.27 g/mol. Its IUPAC name is 5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID163390302
Molecular FormulaC12H12F3N7
Molecular Weight311.27 g/mol
Exact Mass311.11
IUPAC Name5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESC=N/N=C(\N1CCN(c2cnc(C#N)cn2)CC1)C(F)(F)F
InChIInChI=1S/C12H12F3N7/c1-17-20-11(12(13,14)15)22-4-2-21(3-5-22)10-8-18-9(6-16)7-19-10/h7-8H,1-5H2/b20-11-
InChIKeyCVEACNOKRCZZEA-JAIQZWGSSA-N
XLogP1.05
TPSA80.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-pyridin-2-ylpiperazin-1-yl)pyrazine-2-carbonitrile
CID 63659628
5-(6-azaspiro[3.4]octan-6-yl)pyrazine-2-carbonitrile
CID 133491304
5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 133291219
5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 104696756
5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290263
5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133493080
5-[4-(3-methoxybenzoyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290837
5-[4-(4-fluorophenyl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 133485866
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290739
5-[(3R)-4-(5-cyanopyrazin-2-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 133485263
3-amino-1-(5-cyanopyrazin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325250
5-(3-hydroxy-4-methylpiperidin-1-yl)pyrazine-2-carbonitrile
CID 104918116

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 163390302) is 5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile is C=N/N=C(\N1CCN(c2cnc(C#N)cn2)CC1)C(F)(F)F.
What is the InChIKey of 5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is CVEACNOKRCZZEA-JAIQZWGSSA-N. The full InChI is InChI=1S/C12H12F3N7/c1-17-20-11(12(13,14)15)22-4-2-21(3-5-22)10-8-18-9(6-16)7-19-10/h7-8H,1-5H2/b20-11-.
What are the key properties of 5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 311.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-N-(methylideneamino)-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 163390302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).