5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid

C20H17F3N2O2 — CID 140621679

IUPAC5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2ccccc2nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O2/c21-20(22,23)14-11-9-13(10-12-14)19-17(7-3-4-8-18(26)27)24-15-5-1-2-6-16(15)25-19/h1-2,5-6,9-12H,3-4,7-8H2,(H,26,27)
InChIKeyJZQYAKLFRKSFDA-UHFFFAOYSA-N
MW374.36 g/mol
LogP5.11
Rot. Bonds6

About 5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid

5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid (PubChem CID 140621679) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid
PubChem CID140621679
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2ccccc2nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O2/c21-20(22,23)14-11-9-13(10-12-14)19-17(7-3-4-8-18(26)27)24-15-5-1-2-6-16(15)25-19/h1-2,5-6,9-12H,3-4,7-8H2,(H,26,27)
InChIKeyJZQYAKLFRKSFDA-UHFFFAOYSA-N
XLogP5.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[8-(3-fluorophenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic Acid
CID 9924539
Ethyl 2-[4-[ethyl-[[3-phenyl-7-(trifluoromethyl)quinoxalin-2-yl]methyl]amino]phenyl]acetate
CID 76328899
7-(4-Phenyl-2-quinolyl)heptanoic acid
CID 10065423
(E)-7-(4-phenylquinolin-2-yl)hept-6-enoic acid
CID 10088090
1-Carboxymethyl phenazine
CID 14801638
7-[4-(Quinolin-2-ylmethyl)phenyl]heptanoic acid
CID 15667428
8-(3-Octylquinoxalin-2-yl)octanoic acid
CID 53321942
8-(7-Methyl-3-octylquinoxalin-2-yl)octanoic acid
CID 53321943
Ethyl 2-[4-[methyl-[[3-phenyl-7-(trifluoromethyl)quinoxalin-2-yl]methyl]amino]phenyl]acetate
CID 76336187
2-[4-(2-Methylquinolin-6-yl)-3-(trifluoromethyl)phenyl]butanoic acid
CID 172458606
3-Acridin-9-yl-propionic acid
CID 3159766
Bis(4 carboxyphenyl)quinoxaline
CID 67696592

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid (CID 140621679) is 5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2ccccc2nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid?
The InChIKey is JZQYAKLFRKSFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c21-20(22,23)14-11-9-13(10-12-14)19-17(7-3-4-8-18(26)27)24-15-5-1-2-6-16(15)25-19/h1-2,5-6,9-12H,3-4,7-8H2,(H,26,27).
What are the key properties of 5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid?
5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid has a molecular weight of 374.36 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 140621679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).