methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate

C21H18Cl2FNO3 — CID 93295589

IUPACmethyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
SMILESCOC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C21H18Cl2FNO3/c1-28-21(27)19(17-4-2-3-5-18(17)24)12-6-7-16(10-12)25-20(26)13-8-14(22)11-15(23)9-13/h2-9,11-12,16,19H,10H2,1H3,(H,25,26)/t12-,16-,19+/m1/s1
InChIKeyKDCXYYAERMPRSU-FXHACXQTSA-N
MW422.28 g/mol
LogP4.76
Rot. Bonds5

About methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate

methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate (PubChem CID 93295589) has the molecular formula C21H18Cl2FNO3 and a molecular weight of 422.28 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
PubChem CID93295589
Molecular FormulaC21H18Cl2FNO3
Molecular Weight422.28 g/mol
Exact Mass421.06
IUPAC Namemethyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
SMILESCOC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C21H18Cl2FNO3/c1-28-21(27)19(17-4-2-3-5-18(17)24)12-6-7-16(10-12)25-20(26)13-8-14(22)11-15(23)9-13/h2-9,11-12,16,19H,10H2,1H3,(H,25,26)/t12-,16-,19+/m1/s1
InChIKeyKDCXYYAERMPRSU-FXHACXQTSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate 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

methyl (2S)-2-[(1S,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 92767904
methyl 2-(2-fluorophenyl)-2-[4-[(2,4,6-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46102407
methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 46102406
methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
CID 93295609
methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 93310120
methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295740
methyl 2-[4-[(2-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 71958472
methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761001
methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46082366
methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102415
methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate
CID 93313875
methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46082483

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?
The IUPAC name of methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate (CID 93295589) is methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?
The canonical SMILES for methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate is COC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?
The InChIKey is KDCXYYAERMPRSU-FXHACXQTSA-N. The full InChI is InChI=1S/C21H18Cl2FNO3/c1-28-21(27)19(17-4-2-3-5-18(17)24)12-6-7-16(10-12)25-20(26)13-8-14(22)11-15(23)9-13/h2-9,11-12,16,19H,10H2,1H3,(H,25,26)/t12-,16-,19+/m1/s1.
What are the key properties of methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?
methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate has a molecular weight of 422.28 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate is sourced from PubChem (CID 93295589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).