ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate

C24H24F3N3O2 — CID 67983601

IUPACethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate
SMILESCCCC(Nc1cnc(-c2ccc(C(F)(F)F)cc2)cn1)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H24F3N3O2/c1-3-5-20(16-6-8-18(9-7-16)23(31)32-4-2)30-22-15-28-21(14-29-22)17-10-12-19(13-11-17)24(25,26)27/h6-15,20H,3-5H2,1-2H3,(H,29,30)
InChIKeyUYFNGXOGYNKJOR-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.29
Rot. Bonds8

About ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate

ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate (PubChem CID 67983601) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate
PubChem CID67983601
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Nameethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate
SMILESCCCC(Nc1cnc(-c2ccc(C(F)(F)F)cc2)cn1)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H24F3N3O2/c1-3-5-20(16-6-8-18(9-7-16)23(31)32-4-2)30-22-15-28-21(14-29-22)17-10-12-19(13-11-17)24(25,26)27/h6-15,20H,3-5H2,1-2H3,(H,29,30)
InChIKeyUYFNGXOGYNKJOR-UHFFFAOYSA-N
XLogP6.29
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate with MolForge

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Related Compounds

6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67980959
6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67981033
ethyl 4-(5-hydroxy-2-pyridinyl)benzoate
CID 53229560
3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid
CID 123178778
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 6-[(4-hydroxy-1-phenylbutyl)amino]pyridine-3-carboxylate
CID 111448145
ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 61498811
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid
CID 171932922
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
CID 46596027
ethyl 4-(1-hydrazinylpentyl)benzoate
CID 58856235
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505912

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate?
The IUPAC name of ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate (CID 67983601) is ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate.
What is the SMILES notation for ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate?
The canonical SMILES for ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate is CCCC(Nc1cnc(-c2ccc(C(F)(F)F)cc2)cn1)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate?
The InChIKey is UYFNGXOGYNKJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-3-5-20(16-6-8-18(9-7-16)23(31)32-4-2)30-22-15-28-21(14-29-22)17-10-12-19(13-11-17)24(25,26)27/h6-15,20H,3-5H2,1-2H3,(H,29,30).
What are the key properties of ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate?
ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate has a molecular weight of 443.47 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate is sourced from PubChem (CID 67983601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).