[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C26H22ClFN2O5 — CID 25398453

IUPAC[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)c1ccccc1
InChIInChI=1S/C26H22ClFN2O5/c27-21-13-12-20(16-22(21)30(33)34)29-24(31)23(17-6-2-1-3-7-17)35-25(32)26(14-4-5-15-26)18-8-10-19(28)11-9-18/h1-3,6-13,16,23H,4-5,14-15H2,(H,29,31)/t23-/m0/s1
InChIKeyPNLODVCYNCPKFH-QHCPKHFHSA-N
MW496.92 g/mol
LogP6.12
Rot. Bonds7

About [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 25398453) has the molecular formula C26H22ClFN2O5 and a molecular weight of 496.92 g/mol. Its IUPAC name is [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID25398453
Molecular FormulaC26H22ClFN2O5
Molecular Weight496.92 g/mol
Exact Mass496.12
IUPAC Name[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)c1ccccc1
InChIInChI=1S/C26H22ClFN2O5/c27-21-13-12-20(16-22(21)30(33)34)29-24(31)23(17-6-2-1-3-7-17)35-25(32)26(14-4-5-15-26)18-8-10-19(28)11-9-18/h1-3,6-13,16,23H,4-5,14-15H2,(H,29,31)/t23-/m0/s1
InChIKeyPNLODVCYNCPKFH-QHCPKHFHSA-N
XLogP6.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722310
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
(2-oxo-1,2-diphenylethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 23769015
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982616
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
N-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 3319160

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 25398453) is [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)c1ccccc1.
What is the InChIKey of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is PNLODVCYNCPKFH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22ClFN2O5/c27-21-13-12-20(16-22(21)30(33)34)29-24(31)23(17-6-2-1-3-7-17)35-25(32)26(14-4-5-15-26)18-8-10-19(28)11-9-18/h1-3,6-13,16,23H,4-5,14-15H2,(H,29,31)/t23-/m0/s1.
What are the key properties of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 496.92 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 25398453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).