lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide

C18H15F3LiN3O-2 — CID 178040111

IUPAClithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide
SMILES[CH2-]CCC(/[C-]=C/C(=[N-])c1ccnc(C(F)(F)F)c1)Oc1ccccn1.[Li+]
InChIInChI=1S/C18H15F3N3O.Li/c1-2-5-14(25-17-6-3-4-10-24-17)7-8-15(22)13-9-11-23-16(12-13)18(19,20)21;/h3-4,6,8-12,14H,1-2,5H2;/q-3;+1
InChIKeyBBHLUPHOVLMGTP-UHFFFAOYSA-N
MW353.27 g/mol
LogP1.28
Rot. Bonds7

About lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide

lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide (PubChem CID 178040111) has the molecular formula C18H15F3LiN3O-2 and a molecular weight of 353.27 g/mol. Its IUPAC name is lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide.

Molecular Properties

Compound Namelithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide
PubChem CID178040111
Molecular FormulaC18H15F3LiN3O-2
Molecular Weight353.27 g/mol
Exact Mass353.13
IUPAC Namelithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide
SMILES[CH2-]CCC(/[C-]=C/C(=[N-])c1ccnc(C(F)(F)F)c1)Oc1ccccn1.[Li+]
InChIInChI=1S/C18H15F3N3O.Li/c1-2-5-14(25-17-6-3-4-10-24-17)7-8-15(22)13-9-11-23-16(12-13)18(19,20)21;/h3-4,6,8-12,14H,1-2,5H2;/q-3;+1
InChIKeyBBHLUPHOVLMGTP-UHFFFAOYSA-N
XLogP1.28
TPSA57.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Piperidin-1-ylmethyl-2-(3-piperidin-1-yl-propoxy)-pyridine
CID 11666852
2-(Piperidin-4-yloxy)-5-(trifluoromethyl)pyridine
CID 18357169
2-(Benzyloxy)pyridine
CID 295859
US10155760, Example 194
CID 118420039
(2S)-1-[5-[2-(difluoromethyl)pyridin-4-yl]-3-methylpyridin-2-yl]oxy-2,4-dimethylpentan-2-amine
CID 118429836
4-(4-Fluorophenyl)-2-prop-2-enoxy-6-pyridin-2-ylpyridine-3-carbonitrile
CID 154644717
US10155760, Example 199
CID 118429986
[2-[[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]phenyl]boronic acid
CID 137650998
2-(4-Isopropoxyphenoxy)-5-(trifluoromethyl)pyridine
CID 894754
2-[(E)-2-(2H-chromen-3-yl)ethenyl]pyridine
CID 68910900
US10155760, Example 221
CID 118429845
US10155760, Example 203
CID 118429846

Frequently Asked Questions

What is the IUPAC name of lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide?
The IUPAC name of lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide (CID 178040111) is lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide.
What is the SMILES notation for lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide?
The canonical SMILES for lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide is [CH2-]CCC(/[C-]=C/C(=[N-])c1ccnc(C(F)(F)F)c1)Oc1ccccn1.[Li+].
What is the InChIKey of lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide?
The InChIKey is BBHLUPHOVLMGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N3O.Li/c1-2-5-14(25-17-6-3-4-10-24-17)7-8-15(22)13-9-11-23-16(12-13)18(19,20)21;/h3-4,6,8-12,14H,1-2,5H2;/q-3;+1.
What are the key properties of lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide?
lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide has a molecular weight of 353.27 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [4-pyridin-2-yloxy-1-[2-(trifluoromethyl)-4-pyridinyl]hept-2-enylidene]azanide is sourced from PubChem (CID 178040111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).