[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

C23H25ClFN3O6 — CID 55324679

IUPAC[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(OC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C23H25ClFN3O6/c1-12(2)20(27-22(30)18-10-9-17(28(32)33)11-19(18)24)23(31)34-14(4)21(29)26-13(3)15-5-7-16(25)8-6-15/h5-14,20H,1-4H3,(H,26,29)(H,27,30)
InChIKeyUTYWHPKHQSBWRO-UHFFFAOYSA-N
MW493.92 g/mol
LogP3.95
Rot. Bonds9

About [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55324679) has the molecular formula C23H25ClFN3O6 and a molecular weight of 493.92 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55324679
Molecular FormulaC23H25ClFN3O6
Molecular Weight493.92 g/mol
Exact Mass493.14
IUPAC Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(OC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C23H25ClFN3O6/c1-12(2)20(27-22(30)18-10-9-17(28(32)33)11-19(18)24)23(31)34-14(4)21(29)26-13(3)15-5-7-16(25)8-6-15/h5-14,20H,1-4H3,(H,26,29)(H,27,30)
InChIKeyUTYWHPKHQSBWRO-UHFFFAOYSA-N
XLogP3.95
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 16958687
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
2-chloro-N-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112762265
2-chloro-N-[(2S)-1-[1-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55943592
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide
CID 42948348
2-chloro-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 9091707
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324602
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927048

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (CID 55324679) is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is CC(OC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is UTYWHPKHQSBWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O6/c1-12(2)20(27-22(30)18-10-9-17(28(32)33)11-19(18)24)23(31)34-14(4)21(29)26-13(3)15-5-7-16(25)8-6-15/h5-14,20H,1-4H3,(H,26,29)(H,27,30).
What are the key properties of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 493.92 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55324679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).