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

C17H14F3N5O3 — CID 137366700

IUPAC(1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide
SMILESCO/N=C(\C#N)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C1CC1
InChIInChI=1S/C17H14F3N5O3/c1-27-23-13(8-21)15(26)25(12-6-7-12)9-10-2-4-11(5-3-10)14-22-16(28-24-14)17(18,19)20/h2-5,12H,6-7,9H2,1H3/b23-13+
InChIKeyWPEIOSNJOOWLQK-YDZHTSKRSA-N
MW393.33 g/mol
LogP2.77
Rot. Bonds6

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

(1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide (PubChem CID 137366700) has the molecular formula C17H14F3N5O3 and a molecular weight of 393.33 g/mol. Its IUPAC name is (1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide
PubChem CID137366700
Molecular FormulaC17H14F3N5O3
Molecular Weight393.33 g/mol
Exact Mass393.10
IUPAC Name(1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide
SMILESCO/N=C(\C#N)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C1CC1
InChIInChI=1S/C17H14F3N5O3/c1-27-23-13(8-21)15(26)25(12-6-7-12)9-10-2-4-11(5-3-10)14-22-16(28-24-14)17(18,19)20/h2-5,12H,6-7,9H2,1H3/b23-13+
InChIKeyWPEIOSNJOOWLQK-YDZHTSKRSA-N
XLogP2.77
TPSA104.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide
CID 137366736
(2Z)-N-cyclopropyl-2-methoxyimino-2-phenyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 137366718
N-cyclopropyl-2,2-dimethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768332
(2E)-N-methoxy-2-methoxyimino-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 137366634
1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521186
N-cyclopropyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155768249
N-cyclopropyl-2-phenyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 155768569
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768792
N-(cyclopropylmethyl)-2-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768546
oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate
CID 137366768
3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521115

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide (CID 137366700) is (1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide is CO/N=C(\C#N)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C1CC1.
What is the InChIKey of (1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide?
The InChIKey is WPEIOSNJOOWLQK-YDZHTSKRSA-N. The full InChI is InChI=1S/C17H14F3N5O3/c1-27-23-13(8-21)15(26)25(12-6-7-12)9-10-2-4-11(5-3-10)14-22-16(28-24-14)17(18,19)20/h2-5,12H,6-7,9H2,1H3/b23-13+.
What are the key properties of (1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide?
(1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide has a molecular weight of 393.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 137366700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).