5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid

C22H25BrN2O4 — CID 40778280

IUPAC5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid
SMILESCOc1ccc(Br)c(C(=O)Nc2ccc(N3[C@H](C)CCC[C@H]3C)c(C(=O)O)c2)c1
InChIInChI=1S/C22H25BrN2O4/c1-13-5-4-6-14(2)25(13)20-10-7-15(11-18(20)22(27)28)24-21(26)17-12-16(29-3)8-9-19(17)23/h7-14H,4-6H2,1-3H3,(H,24,26)(H,27,28)/t13-,14-/m1/s1
InChIKeyNCDGUFQKXNBPBN-ZIAGYGMSSA-N
MW461.36 g/mol
LogP5.18
Rot. Bonds5

About 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid

5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid (PubChem CID 40778280) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid
PubChem CID40778280
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid
SMILESCOc1ccc(Br)c(C(=O)Nc2ccc(N3[C@H](C)CCC[C@H]3C)c(C(=O)O)c2)c1
InChIInChI=1S/C22H25BrN2O4/c1-13-5-4-6-14(2)25(13)20-10-7-15(11-18(20)22(27)28)24-21(26)17-12-16(29-3)8-9-19(17)23/h7-14H,4-6H2,1-3H3,(H,24,26)(H,27,28)/t13-,14-/m1/s1
InChIKeyNCDGUFQKXNBPBN-ZIAGYGMSSA-N
XLogP5.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid (CID 40778280) is 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid is COc1ccc(Br)c(C(=O)Nc2ccc(N3[C@H](C)CCC[C@H]3C)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid?
The InChIKey is NCDGUFQKXNBPBN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-13-5-4-6-14(2)25(13)20-10-7-15(11-18(20)22(27)28)24-21(26)17-12-16(29-3)8-9-19(17)23/h7-14H,4-6H2,1-3H3,(H,24,26)(H,27,28)/t13-,14-/m1/s1.
What are the key properties of 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid?
5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid has a molecular weight of 461.36 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-methoxybenzoyl)amino]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 40778280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).