5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid

C20H22FN3O3 — CID 50782098

IUPAC5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C20H22FN3O3/c1-2-23-9-11-24(12-10-23)16-7-8-18(17(13-16)20(26)27)22-19(25)14-3-5-15(21)6-4-14/h3-8,13H,2,9-12H2,1H3,(H,22,25)(H,26,27)
InChIKeyYYMLUDCUKAJVFJ-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.92
Rot. Bonds5

About 5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid

5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid (PubChem CID 50782098) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
PubChem CID50782098
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C20H22FN3O3/c1-2-23-9-11-24(12-10-23)16-7-8-18(17(13-16)20(26)27)22-19(25)14-3-5-15(21)6-4-14/h3-8,13H,2,9-12H2,1H3,(H,22,25)(H,26,27)
InChIKeyYYMLUDCUKAJVFJ-UHFFFAOYSA-N
XLogP2.92
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid
CID 50782033
2-[(4-fluorobenzoyl)amino]-5-(4-methylpiperidin-1-yl)benzoic acid
CID 50782697
2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782003
2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782463
5-(4-carbamoylpiperidin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782723
2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95054138
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054136
5-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054137

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid?
The IUPAC name of 5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid (CID 50782098) is 5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid?
The canonical SMILES for 5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid is CCN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid?
The InChIKey is YYMLUDCUKAJVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-2-23-9-11-24(12-10-23)16-7-8-18(17(13-16)20(26)27)22-19(25)14-3-5-15(21)6-4-14/h3-8,13H,2,9-12H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid?
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid has a molecular weight of 371.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 50782098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).