N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine

C18H14ClF3N4O2 — CID 123618418

IUPACN-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine
SMILESC=Nc1c(Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(Cl)c2)noc1CC
InChIInChI=1S/C18H14ClF3N4O2/c1-3-13-16(23-2)17(26-28-13)25-11-5-6-14(12(19)8-11)27-15-7-4-10(9-24-15)18(20,21)22/h4-9H,2-3H2,1H3,(H,25,26)
InChIKeyQNMRHJOQGJPSGJ-UHFFFAOYSA-N
MW410.78 g/mol
LogP6.17
Rot. Bonds6

About N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine

N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine (PubChem CID 123618418) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine
PubChem CID123618418
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC NameN-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine
SMILESC=Nc1c(Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(Cl)c2)noc1CC
InChIInChI=1S/C18H14ClF3N4O2/c1-3-13-16(23-2)17(26-28-13)25-11-5-6-14(12(19)8-11)27-15-7-4-10(9-24-15)18(20,21)22/h4-9H,2-3H2,1H3,(H,25,26)
InChIKeyQNMRHJOQGJPSGJ-UHFFFAOYSA-N
XLogP6.17
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.78
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine?
The IUPAC name of N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine (CID 123618418) is N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine.
What is the SMILES notation for N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine?
The canonical SMILES for N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine is C=Nc1c(Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(Cl)c2)noc1CC.
What is the InChIKey of N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine?
The InChIKey is QNMRHJOQGJPSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c1-3-13-16(23-2)17(26-28-13)25-11-5-6-14(12(19)8-11)27-15-7-4-10(9-24-15)18(20,21)22/h4-9H,2-3H2,1H3,(H,25,26).
What are the key properties of N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine?
N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine has a molecular weight of 410.78 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-ethyl-4-(methylideneamino)-1,2-oxazol-3-amine is sourced from PubChem (CID 123618418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).