N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide

C17H17ClF3N5O2 — CID 145422972

IUPACN-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide
SMILESC/C(N)=N\C(=O)C1CCCCN1c1ccc(-c2noc(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C17H17ClF3N5O2/c1-9(22)23-15(27)13-4-2-3-7-26(13)10-5-6-11(12(18)8-10)14-24-16(28-25-14)17(19,20)21/h5-6,8,13H,2-4,7H2,1H3,(H2,22,23,27)
InChIKeyHWTXHDVTSDYKLA-UHFFFAOYSA-N
MW415.80 g/mol
LogP3.67
Rot. Bonds3

About N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide

N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide (PubChem CID 145422972) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide
PubChem CID145422972
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC NameN-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide
SMILESC/C(N)=N\C(=O)C1CCCCN1c1ccc(-c2noc(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C17H17ClF3N5O2/c1-9(22)23-15(27)13-4-2-3-7-26(13)10-5-6-11(12(18)8-10)14-24-16(28-25-14)17(19,20)21/h5-6,8,13H,2-4,7H2,1H3,(H2,22,23,27)
InChIKeyHWTXHDVTSDYKLA-UHFFFAOYSA-N
XLogP3.67
TPSA97.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide?
The IUPAC name of N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide (CID 145422972) is N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide.
What is the SMILES notation for N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide?
The canonical SMILES for N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide is C/C(N)=N\C(=O)C1CCCCN1c1ccc(-c2noc(C(F)(F)F)n2)c(Cl)c1.
What is the InChIKey of N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide?
The InChIKey is HWTXHDVTSDYKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2/c1-9(22)23-15(27)13-4-2-3-7-26(13)10-5-6-11(12(18)8-10)14-24-16(28-25-14)17(19,20)21/h5-6,8,13H,2-4,7H2,1H3,(H2,22,23,27).
What are the key properties of N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide?
N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide has a molecular weight of 415.80 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 145422972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).