(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide

C15H12F3N5O4 — CID 137366736

IUPAC(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide
SMILESCO/N=C(\C#N)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
InChIInChI=1S/C15H12F3N5O4/c1-25-21-11(7-19)13(24)23(26-2)8-9-3-5-10(6-4-9)12-20-14(27-22-12)15(16,17)18/h3-6H,8H2,1-2H3/b21-11+
InChIKeyKNLTYWYDFPTSMS-SRZZPIQSSA-N
MW383.29 g/mol
LogP2.17
Rot. Bonds6

About (1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide

(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide (PubChem CID 137366736) has the molecular formula C15H12F3N5O4 and a molecular weight of 383.29 g/mol. Its IUPAC name is (1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide
PubChem CID137366736
Molecular FormulaC15H12F3N5O4
Molecular Weight383.29 g/mol
Exact Mass383.08
IUPAC Name(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide
SMILESCO/N=C(\C#N)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
InChIInChI=1S/C15H12F3N5O4/c1-25-21-11(7-19)13(24)23(26-2)8-9-3-5-10(6-4-9)12-20-14(27-22-12)15(16,17)18/h3-6H,8H2,1-2H3/b21-11+
InChIKeyKNLTYWYDFPTSMS-SRZZPIQSSA-N
XLogP2.17
TPSA113.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide (CID 137366736) is (1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide is CO/N=C(\C#N)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC.
What is the InChIKey of (1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide?
The InChIKey is KNLTYWYDFPTSMS-SRZZPIQSSA-N. The full InChI is InChI=1S/C15H12F3N5O4/c1-25-21-11(7-19)13(24)23(26-2)8-9-3-5-10(6-4-9)12-20-14(27-22-12)15(16,17)18/h3-6H,8H2,1-2H3/b21-11+.
What are the key properties of (1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide?
(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide has a molecular weight of 383.29 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 137366736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).