4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid

C22H18ClF3N2O2 — CID 138532478

IUPAC4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(F)(F)F)c(Cl)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H18ClF3N2O2/c1-2-3-4-16-12-27-19(15-9-10-17(18(23)11-15)22(24,25)26)20(28-16)13-5-7-14(8-6-13)21(29)30/h5-12H,2-4H2,1H3,(H,29,30)
InChIKeySJRQKLQLLVFLBP-UHFFFAOYSA-N
MW434.85 g/mol
LogP6.52
Rot. Bonds6

About 4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid

4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 138532478) has the molecular formula C22H18ClF3N2O2 and a molecular weight of 434.85 g/mol. Its IUPAC name is 4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID138532478
Molecular FormulaC22H18ClF3N2O2
Molecular Weight434.85 g/mol
Exact Mass434.10
IUPAC Name4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(F)(F)F)c(Cl)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H18ClF3N2O2/c1-2-3-4-16-12-27-19(15-9-10-17(18(23)11-15)22(24,25)26)20(28-16)13-5-7-14(8-6-13)21(29)30/h5-12H,2-4H2,1H3,(H,29,30)
InChIKeySJRQKLQLLVFLBP-UHFFFAOYSA-N
XLogP6.52
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[8-(3-Chloro-phenyl)-[1,7]naphthyridin-6-yl]-benzoic acid
CID 10451184
4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
CID 124191959
4-Pyrazin-2-ylbenzoic acid
CID 11458301
(E)-phenyl(pyridin-4-yl)methanone O-(2-chlorobenzoyl)oxime
CID 6307501
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
CID 118723885
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 155549055
N'-{[(2-chloro-4-methylphenyl)carbonyl]oxy}pyridine-2-carboximidamide
CID 9586790
N'-{[(3-chloro-4-methylphenyl)carbonyl]oxy}pyridine-2-carboximidamide
CID 9587021
2-[[6-(2-Chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25188115
2-[[6-(3-Chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25188119
2-[[6-(2-Chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847894
5-Chloro-2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]benzoic acid
CID 57479004

Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (CID 138532478) is 4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(C(F)(F)F)c(Cl)c2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is SJRQKLQLLVFLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2/c1-2-3-4-16-12-27-19(15-9-10-17(18(23)11-15)22(24,25)26)20(28-16)13-5-7-14(8-6-13)21(29)30/h5-12H,2-4H2,1H3,(H,29,30).
What are the key properties of 4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 434.85 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butyl-3-[3-chloro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).