N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C20H25F3N8O3 — CID 143999045

IUPACN-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCN(N)/C(=N\N)NC(=O)N1CCC2(CC1)CC(c1noc(-c3ccc(C(F)(F)F)cc3)n1)CO2
InChIInChI=1S/C20H25F3N8O3/c1-30(25)17(28-24)27-18(32)31-8-6-19(7-9-31)10-13(11-33-19)15-26-16(34-29-15)12-2-4-14(5-3-12)20(21,22)23/h2-5,13H,6-11,24-25H2,1H3,(H,27,28,32)
InChIKeyOIAMSURABGWUQH-UHFFFAOYSA-N
MW482.47 g/mol
LogP1.84
Rot. Bonds2

About N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 143999045) has the molecular formula C20H25F3N8O3 and a molecular weight of 482.47 g/mol. Its IUPAC name is N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID143999045
Molecular FormulaC20H25F3N8O3
Molecular Weight482.47 g/mol
Exact Mass482.20
IUPAC NameN-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCN(N)/C(=N\N)NC(=O)N1CCC2(CC1)CC(c1noc(-c3ccc(C(F)(F)F)cc3)n1)CO2
InChIInChI=1S/C20H25F3N8O3/c1-30(25)17(28-24)27-18(32)31-8-6-19(7-9-31)10-13(11-33-19)15-26-16(34-29-15)12-2-4-14(5-3-12)20(21,22)23/h2-5,13H,6-11,24-25H2,1H3,(H,27,28,32)
InChIKeyOIAMSURABGWUQH-UHFFFAOYSA-N
XLogP1.84
TPSA148.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 143999045) is N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is CN(N)/C(=N\N)NC(=O)N1CCC2(CC1)CC(c1noc(-c3ccc(C(F)(F)F)cc3)n1)CO2.
What is the InChIKey of N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is OIAMSURABGWUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N8O3/c1-30(25)17(28-24)27-18(32)31-8-6-19(7-9-31)10-13(11-33-19)15-26-16(34-29-15)12-2-4-14(5-3-12)20(21,22)23/h2-5,13H,6-11,24-25H2,1H3,(H,27,28,32).
What are the key properties of N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 482.47 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 143999045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).