5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid

C28H25ClFN3O3 — CID 147316365

IUPAC5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
SMILESCc1cc(F)ccc1CNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CCCCC(=O)O)nc2c1
InChIInChI=1S/C28H25ClFN3O3/c1-17-14-22(30)12-8-20(17)16-31-28(36)19-9-13-23-25(15-19)32-24(4-2-3-5-26(34)35)27(33-23)18-6-10-21(29)11-7-18/h6-15H,2-5,16H2,1H3,(H,31,36)(H,34,35)
InChIKeyCYYDNZFNGQBEDC-UHFFFAOYSA-N
MW505.98 g/mol
LogP6.13
Rot. Bonds9

About 5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid

5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid (PubChem CID 147316365) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
PubChem CID147316365
Molecular FormulaC28H25ClFN3O3
Molecular Weight505.98 g/mol
Exact Mass505.16
IUPAC Name5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
SMILESCc1cc(F)ccc1CNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CCCCC(=O)O)nc2c1
InChIInChI=1S/C28H25ClFN3O3/c1-17-14-22(30)12-8-20(17)16-31-28(36)19-9-13-23-25(15-19)32-24(4-2-3-5-26(34)35)27(33-23)18-6-10-21(29)11-7-18/h6-15H,2-5,16H2,1H3,(H,31,36)(H,34,35)
InChIKeyCYYDNZFNGQBEDC-UHFFFAOYSA-N
XLogP6.13
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817
5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid
CID 162125233
5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid
CID 129209899
5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 162230449

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid (CID 147316365) is 5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid is Cc1cc(F)ccc1CNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CCCCC(=O)O)nc2c1.
What is the InChIKey of 5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid?
The InChIKey is CYYDNZFNGQBEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c1-17-14-22(30)12-8-20(17)16-31-28(36)19-9-13-23-25(15-19)32-24(4-2-3-5-26(34)35)27(33-23)18-6-10-21(29)11-7-18/h6-15H,2-5,16H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid?
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid has a molecular weight of 505.98 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 147316365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).