7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid

C19H22ClFN2O4 — CID 70157795

IUPAC7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCCCCC(C)C(=O)O
InChIInChI=1S/C19H22ClFN2O4/c1-11(19(25)26)7-4-3-5-10-22-18(24)15-12(2)27-23-17(15)16-13(20)8-6-9-14(16)21/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyGLWJRWSDBKXOBZ-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.45
Rot. Bonds9

About 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid

7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid (PubChem CID 70157795) has the molecular formula C19H22ClFN2O4 and a molecular weight of 396.85 g/mol. Its IUPAC name is 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid
PubChem CID70157795
Molecular FormulaC19H22ClFN2O4
Molecular Weight396.85 g/mol
Exact Mass396.13
IUPAC Name7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCCCCC(C)C(=O)O
InChIInChI=1S/C19H22ClFN2O4/c1-11(19(25)26)7-4-3-5-10-22-18(24)15-12(2)27-23-17(15)16-13(20)8-6-9-14(16)21/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyGLWJRWSDBKXOBZ-UHFFFAOYSA-N
XLogP4.45
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,6-dichlorophenyl)-N-hexyl-5-methyl-1,2-oxazole-4-carboxamide
CID 3360708
3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylbutyl)-1,2-oxazole-4-carboxamide
CID 718172
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride
CID 70210611
3-(2-chloro-6-fluorophenyl)-5-methyl-N-prop-2-ynyl-1,2-oxazole-4-carboxamide
CID 5122625
N-(3-amino-2-methylpropyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119996847
3-(2-chloro-6-fluorophenyl)-N-(2-ethylhexyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4227262
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-pyrazol-1-ylpropyl)-1,2-oxazole-4-carboxamide
CID 37392691
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-1,2-oxazole-4-carboxamide
CID 9227682
3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209694
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea
CID 9187610

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid?
The IUPAC name of 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid (CID 70157795) is 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid.
What is the SMILES notation for 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid?
The canonical SMILES for 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCCCCC(C)C(=O)O.
What is the InChIKey of 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid?
The InChIKey is GLWJRWSDBKXOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O4/c1-11(19(25)26)7-4-3-5-10-22-18(24)15-12(2)27-23-17(15)16-13(20)8-6-9-14(16)21/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid?
7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid has a molecular weight of 396.85 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid is sourced from PubChem (CID 70157795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).