3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid

C24H36F2N2O3 — CID 68991887

IUPAC3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCCCCCCCCCc1ccc(CNC2CCC(C(=O)O)(C(=O)NC)C2)c(F)c1F
InChIInChI=1S/C24H36F2N2O3/c1-3-4-5-6-7-8-9-10-17-11-12-18(21(26)20(17)25)16-28-19-13-14-24(15-19,23(30)31)22(29)27-2/h11-12,19,28H,3-10,13-16H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyOTFHAFRJBUWXLS-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.72
Rot. Bonds13

About 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid

3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 68991887) has the molecular formula C24H36F2N2O3 and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID68991887
Molecular FormulaC24H36F2N2O3
Molecular Weight438.56 g/mol
Exact Mass438.27
IUPAC Name3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCCCCCCCCCc1ccc(CNC2CCC(C(=O)O)(C(=O)NC)C2)c(F)c1F
InChIInChI=1S/C24H36F2N2O3/c1-3-4-5-6-7-8-9-10-17-11-12-18(21(26)20(17)25)16-28-19-13-14-24(15-19,23(30)31)22(29)27-2/h11-12,19,28H,3-10,13-16H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyOTFHAFRJBUWXLS-UHFFFAOYSA-N
XLogP4.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-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 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid (CID 68991887) is 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid is CCCCCCCCCc1ccc(CNC2CCC(C(=O)O)(C(=O)NC)C2)c(F)c1F.
What is the InChIKey of 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is OTFHAFRJBUWXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N2O3/c1-3-4-5-6-7-8-9-10-17-11-12-18(21(26)20(17)25)16-28-19-13-14-24(15-19,23(30)31)22(29)27-2/h11-12,19,28H,3-10,13-16H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid?
3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 438.56 g/mol, XLogP of 4.72, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 68991887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).