5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid

C26H26FN3O3 — CID 46363051

IUPAC5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(NC(=O)c4ccccc4F)cc3C(=O)O)CC2C)c1
InChIInChI=1S/C26H26FN3O3/c1-17-6-5-7-20(14-17)30-13-12-29(16-18(30)2)24-11-10-19(15-22(24)26(32)33)28-25(31)21-8-3-4-9-23(21)27/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyCHOWWFATYYMNMM-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.80
Rot. Bonds5

About 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid

5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid (PubChem CID 46363051) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
PubChem CID46363051
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(NC(=O)c4ccccc4F)cc3C(=O)O)CC2C)c1
InChIInChI=1S/C26H26FN3O3/c1-17-6-5-7-20(14-17)30-13-12-29(16-18(30)2)24-11-10-19(15-22(24)26(32)33)28-25(31)21-8-3-4-9-23(21)27/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyCHOWWFATYYMNMM-UHFFFAOYSA-N
XLogP4.80
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid (CID 46363051) is 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid is Cc1cccc(N2CCN(c3ccc(NC(=O)c4ccccc4F)cc3C(=O)O)CC2C)c1.
What is the InChIKey of 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is CHOWWFATYYMNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-17-6-5-7-20(14-17)30-13-12-29(16-18(30)2)24-11-10-19(15-22(24)26(32)33)28-25(31)21-8-3-4-9-23(21)27/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 447.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46363051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).