4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid

C24H29FN2O3 — CID 54293005

IUPAC4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
SMILESCCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccc(F)cc1N1CCCCC1
InChIInChI=1S/C24H29FN2O3/c1-2-6-21(26-23(28)15-17-7-9-18(10-8-17)24(29)30)20-12-11-19(25)16-22(20)27-13-4-3-5-14-27/h7-12,16,21H,2-6,13-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyRYVFQYWMNVAZMF-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.71
Rot. Bonds8

About 4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid

4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid (PubChem CID 54293005) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
PubChem CID54293005
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
SMILESCCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccc(F)cc1N1CCCCC1
InChIInChI=1S/C24H29FN2O3/c1-2-6-21(26-23(28)15-17-7-9-18(10-8-17)24(29)30)20-12-11-19(25)16-22(20)27-13-4-3-5-14-27/h7-12,16,21H,2-6,13-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyRYVFQYWMNVAZMF-UHFFFAOYSA-N
XLogP4.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[1-(5-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
CID 54356006
2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553
4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid
CID 54156305
4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)propylamino]-2-oxoethyl]benzoic acid
CID 13084550
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
CID 21261792
3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid
CID 58625223
3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438271
4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10570930
ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate
CID 13281046
ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate
CID 13302128
4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 10812749

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid (CID 54293005) is 4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid is CCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccc(F)cc1N1CCCCC1.
What is the InChIKey of 4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
The InChIKey is RYVFQYWMNVAZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-2-6-21(26-23(28)15-17-7-9-18(10-8-17)24(29)30)20-12-11-19(25)16-22(20)27-13-4-3-5-14-27/h7-12,16,21H,2-6,13-15H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid has a molecular weight of 412.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 54293005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).