2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide

C21H23ClFN3O4 — CID 55942605

IUPAC2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCCN(Cc1cccc(F)c1)C(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C
InChIInChI=1S/C21H23ClFN3O4/c1-4-25(12-14-6-5-7-15(23)10-14)21(28)19(13(2)3)24-20(27)17-9-8-16(26(29)30)11-18(17)22/h5-11,13,19H,4,12H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyJABUPIKPBASTGS-IBGZPJMESA-N
MW435.88 g/mol
LogP4.19
Rot. Bonds8

About 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 55942605) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID55942605
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Name2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCCN(Cc1cccc(F)c1)C(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C
InChIInChI=1S/C21H23ClFN3O4/c1-4-25(12-14-6-5-7-15(23)10-14)21(28)19(13(2)3)24-20(27)17-9-8-16(26(29)30)11-18(17)22/h5-11,13,19H,4,12H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyJABUPIKPBASTGS-IBGZPJMESA-N
XLogP4.19
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide 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

[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927157
2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51923694
2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51148969
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
2-chloro-N'-(3-fluorobenzoyl)-4-nitrobenzohydrazide
CID 17386817
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[(2S)-1-[1-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55943592
2-chloro-N-[3-methyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112765745
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 55942605) is 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is CCN(Cc1cccc(F)c1)C(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C.
What is the InChIKey of 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is JABUPIKPBASTGS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c1-4-25(12-14-6-5-7-15(23)10-14)21(28)19(13(2)3)24-20(27)17-9-8-16(26(29)30)11-18(17)22/h5-11,13,19H,4,12H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 435.88 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 55942605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).