3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione

C16H14F3N5O4 — CID 155708332

IUPAC3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCOCCNc1c(NCc2ccc(-c3noc(C(F)(F)F)n3)cn2)c(=O)c1=O
InChIInChI=1S/C16H14F3N5O4/c1-27-5-4-20-10-11(13(26)12(10)25)22-7-9-3-2-8(6-21-9)14-23-15(28-24-14)16(17,18)19/h2-3,6,20,22H,4-5,7H2,1H3
InChIKeyVUXGOHDOIONZDA-UHFFFAOYSA-N
MW397.31 g/mol
LogP1.42
Rot. Bonds8

About 3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione

3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155708332) has the molecular formula C16H14F3N5O4 and a molecular weight of 397.31 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID155708332
Molecular FormulaC16H14F3N5O4
Molecular Weight397.31 g/mol
Exact Mass397.10
IUPAC Name3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCOCCNc1c(NCc2ccc(-c3noc(C(F)(F)F)n3)cn2)c(=O)c1=O
InChIInChI=1S/C16H14F3N5O4/c1-27-5-4-20-10-11(13(26)12(10)25)22-7-9-3-2-8(6-21-9)14-23-15(28-24-14)16(17,18)19/h2-3,6,20,22H,4-5,7H2,1H3
InChIKeyVUXGOHDOIONZDA-UHFFFAOYSA-N
XLogP1.42
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155191914
3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155192078
3-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155191876
3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione
CID 155708309
3-[(4-methoxyphenyl)methylamino]-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708382
N-methoxy-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]acetamide
CID 158004258
6-pyridin-3-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]pyridin-2-amine
CID 71569459
3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione
CID 155191927
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 155191964
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate
CID 145340160
2-cyclopropyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]acetamide
CID 137366430
1-(4-fluorophenyl)-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]urea
CID 151255198

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione (CID 155708332) is 3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione is COCCNc1c(NCc2ccc(-c3noc(C(F)(F)F)n3)cn2)c(=O)c1=O.
What is the InChIKey of 3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is VUXGOHDOIONZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O4/c1-27-5-4-20-10-11(13(26)12(10)25)22-7-9-3-2-8(6-21-9)14-23-15(28-24-14)16(17,18)19/h2-3,6,20,22H,4-5,7H2,1H3.
What are the key properties of 3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?
3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 397.31 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155708332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).