(Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide

C18H21F3N8O3 — CID 168909375

IUPAC(Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN(N)/C=C\N.N#CN1CCC(NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C15H12F3N5O3.C3H9N3/c16-15(17,18)26-11-3-1-2-9(6-11)13-21-22-14(25-13)12(24)20-10-4-5-23(7-10)8-19;1-6(5)3-2-4/h1-3,6,10H,4-5,7H2,(H,20,24);2-3H,4-5H2,1H3/b;3-2-
InChIKeyAPCBNZQLROKVSP-AHNKWOMYSA-N
MW454.41 g/mol
LogP1.14
Rot. Bonds5

About (Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide

(Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909375) has the molecular formula C18H21F3N8O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909375
Molecular FormulaC18H21F3N8O3
Molecular Weight454.41 g/mol
Exact Mass454.17
IUPAC Name(Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN(N)/C=C\N.N#CN1CCC(NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C15H12F3N5O3.C3H9N3/c16-15(17,18)26-11-3-1-2-9(6-11)13-21-22-14(25-13)12(24)20-10-4-5-23(7-10)8-19;1-6(5)3-2-4/h1-3,6,10H,4-5,7H2,(H,20,24);2-3H,4-5H2,1H3/b;3-2-
InChIKeyAPCBNZQLROKVSP-AHNKWOMYSA-N
XLogP1.14
TPSA159.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of (Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 168909375) is (Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for (Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is CN(N)/C=C\N.N#CN1CCC(NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C1.
What is the InChIKey of (Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is APCBNZQLROKVSP-AHNKWOMYSA-N. The full InChI is InChI=1S/C15H12F3N5O3.C3H9N3/c16-15(17,18)26-11-3-1-2-9(6-11)13-21-22-14(25-13)12(24)20-10-4-5-23(7-10)8-19;1-6(5)3-2-4/h1-3,6,10H,4-5,7H2,(H,20,24);2-3H,4-5H2,1H3/b;3-2-.
What are the key properties of (Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
(Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]ethenamine;N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).