1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C19H23BrF3NO4 — CID 71246152

IUPAC1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOC1(C(F)(F)F)CCC(NC(=O)Cc2cc(Br)ccc2C)(C(=O)O)C(C)C1
InChIInChI=1S/C19H23BrF3NO4/c1-11-4-5-14(20)8-13(11)9-15(25)24-18(16(26)27)7-6-17(28-3,10-12(18)2)19(21,22)23/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyPWLQSNSLUWSTEG-UHFFFAOYSA-N
MW466.29 g/mol
LogP4.01
Rot. Bonds5

About 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 71246152) has the molecular formula C19H23BrF3NO4 and a molecular weight of 466.29 g/mol. Its IUPAC name is 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID71246152
Molecular FormulaC19H23BrF3NO4
Molecular Weight466.29 g/mol
Exact Mass465.08
IUPAC Name1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOC1(C(F)(F)F)CCC(NC(=O)Cc2cc(Br)ccc2C)(C(=O)O)C(C)C1
InChIInChI=1S/C19H23BrF3NO4/c1-11-4-5-14(20)8-13(11)9-15(25)24-18(16(26)27)7-6-17(28-3,10-12(18)2)19(21,22)23/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyPWLQSNSLUWSTEG-UHFFFAOYSA-N
XLogP4.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic 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 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 71246152) is 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is COC1(C(F)(F)F)CCC(NC(=O)Cc2cc(Br)ccc2C)(C(=O)O)C(C)C1.
What is the InChIKey of 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is PWLQSNSLUWSTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF3NO4/c1-11-4-5-14(20)8-13(11)9-15(25)24-18(16(26)27)7-6-17(28-3,10-12(18)2)19(21,22)23/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 466.29 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71246152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).