(1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide

C15H12F3N7O2 — CID 6364015

IUPAC(1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide
SMILESCNC(=O)c1[nH]cnc1N/N=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N7O2/c1-20-14(27)11-12(22-7-21-11)25-24-10(6-19)13(26)23-9-4-2-3-8(5-9)15(16,17)18/h2-5,7,25H,1H3,(H,20,27)(H,21,22)(H,23,26)/b24-10-
InChIKeyGJBFGWXTYIQODJ-VROXFSQNSA-N
MW379.30 g/mol
LogP1.72
Rot. Bonds5

About (1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide

(1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide (PubChem CID 6364015) has the molecular formula C15H12F3N7O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is (1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide
PubChem CID6364015
Molecular FormulaC15H12F3N7O2
Molecular Weight379.30 g/mol
Exact Mass379.10
IUPAC Name(1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide
SMILESCNC(=O)c1[nH]cnc1N/N=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N7O2/c1-20-14(27)11-12(22-7-21-11)25-24-10(6-19)13(26)23-9-4-2-3-8(5-9)15(16,17)18/h2-5,7,25H,1H3,(H,20,27)(H,21,22)(H,23,26)/b24-10-
InChIKeyGJBFGWXTYIQODJ-VROXFSQNSA-N
XLogP1.72
TPSA135.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide
CID 6860969
(Z)-2-cyano-3-[(3-methyl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826411
2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 152757522
N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 4844014
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126245832
(Z)-2-cyano-3-(dipropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826338
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
(2E)-2-cyano-2-hydroxyimino-N-[4-(trifluoromethyl)phenyl]acetamide
CID 51033251
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826367

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide (CID 6364015) is (1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide is CNC(=O)c1[nH]cnc1N/N=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide?
The InChIKey is GJBFGWXTYIQODJ-VROXFSQNSA-N. The full InChI is InChI=1S/C15H12F3N7O2/c1-20-14(27)11-12(22-7-21-11)25-24-10(6-19)13(26)23-9-4-2-3-8(5-9)15(16,17)18/h2-5,7,25H,1H3,(H,20,27)(H,21,22)(H,23,26)/b24-10-.
What are the key properties of (1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide?
(1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide has a molecular weight of 379.30 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide is sourced from PubChem (CID 6364015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).