4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid

C22H20F3N3O2 — CID 67981052

IUPAC4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid
SMILESCCCC(Nc1cnc(-c2ccc(C(F)(F)F)cc2)cn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20F3N3O2/c1-2-3-18(14-4-6-16(7-5-14)21(29)30)28-20-13-26-19(12-27-20)15-8-10-17(11-9-15)22(23,24)25/h4-13,18H,2-3H2,1H3,(H,27,28)(H,29,30)
InChIKeyWTLVHVBBEYRHNW-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.81
Rot. Bonds7

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

4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid (PubChem CID 67981052) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid
PubChem CID67981052
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid
SMILESCCCC(Nc1cnc(-c2ccc(C(F)(F)F)cc2)cn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20F3N3O2/c1-2-3-18(14-4-6-16(7-5-14)21(29)30)28-20-13-26-19(12-27-20)15-8-10-17(11-9-15)22(23,24)25/h4-13,18H,2-3H2,1H3,(H,27,28)(H,29,30)
InChIKeyWTLVHVBBEYRHNW-UHFFFAOYSA-N
XLogP5.81
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid?
The IUPAC name of 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid (CID 67981052) is 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid is CCCC(Nc1cnc(-c2ccc(C(F)(F)F)cc2)cn1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid?
The InChIKey is WTLVHVBBEYRHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-2-3-18(14-4-6-16(7-5-14)21(29)30)28-20-13-26-19(12-27-20)15-8-10-17(11-9-15)22(23,24)25/h4-13,18H,2-3H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid?
4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid has a molecular weight of 415.42 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoic acid is sourced from PubChem (CID 67981052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).