5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid

C22H26F2N2O4 — CID 19802904

IUPAC5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid
SMILESCc1cc(OCCCC(C)(C)C(=O)O)c(C)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H26F2N2O4/c1-13-11-19(30-9-5-8-22(3,4)20(27)28)14(2)10-18(13)26-21(29)25-17-7-6-15(23)12-16(17)24/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,28)(H2,25,26,29)
InChIKeyPOGAENNOPKZWQY-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.50
Rot. Bonds8

About 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid

5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid (PubChem CID 19802904) has the molecular formula C22H26F2N2O4 and a molecular weight of 420.46 g/mol. Its IUPAC name is 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid
PubChem CID19802904
Molecular FormulaC22H26F2N2O4
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid
SMILESCc1cc(OCCCC(C)(C)C(=O)O)c(C)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H26F2N2O4/c1-13-11-19(30-9-5-8-22(3,4)20(27)28)14(2)10-18(13)26-21(29)25-17-7-6-15(23)12-16(17)24/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,28)(H2,25,26,29)
InChIKeyPOGAENNOPKZWQY-UHFFFAOYSA-N
XLogP5.50
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic 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-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid (CID 19802904) is 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid is Cc1cc(OCCCC(C)(C)C(=O)O)c(C)cc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is POGAENNOPKZWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O4/c1-13-11-19(30-9-5-8-22(3,4)20(27)28)14(2)10-18(13)26-21(29)25-17-7-6-15(23)12-16(17)24/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,28)(H2,25,26,29).
What are the key properties of 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid?
5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 420.46 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 19802904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).