(2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide

C21H31FN4O5 — CID 178117513

IUPAC(2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide
SMILESCO[C@@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](C)N(C)C[C@H]1C)[C@@H](C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C21H31FN4O5/c1-12-11-25(13(2)10-24(12)5)21(28)19(23-20(27)15(4)31-6)14(3)16-7-8-18(26(29)30)17(22)9-16/h7-9,12-15,19H,10-11H2,1-6H3,(H,23,27)/t12-,13-,14+,15+,19-/m1/s1
InChIKeyPRPOKNJVIPTFSP-GUAITYKCSA-N
MW438.50 g/mol
LogP1.91
Rot. Bonds7

About (2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide

(2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide (PubChem CID 178117513) has the molecular formula C21H31FN4O5 and a molecular weight of 438.50 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide
PubChem CID178117513
Molecular FormulaC21H31FN4O5
Molecular Weight438.50 g/mol
Exact Mass438.23
IUPAC Name(2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide
SMILESCO[C@@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](C)N(C)C[C@H]1C)[C@@H](C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C21H31FN4O5/c1-12-11-25(13(2)10-24(12)5)21(28)19(23-20(27)15(4)31-6)14(3)16-7-8-18(26(29)30)17(22)9-16/h7-9,12-15,19H,10-11H2,1-6H3,(H,23,27)/t12-,13-,14+,15+,19-/m1/s1
InChIKeyPRPOKNJVIPTFSP-GUAITYKCSA-N
XLogP1.91
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
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

(2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide
CID 178117537
1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine
CID 176899858
(2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one
CID 178117535
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 177144599
N-(1,2-dimethylpiperidin-4-yl)-3-fluoro-4-nitrobenzamide
CID 79005458
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
2-(3-fluoro-4-nitrophenoxy)-N-(3-methylbutyl)propanamide
CID 79827324
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 62681454
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide?
The IUPAC name of (2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide (CID 178117513) is (2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide.
What is the SMILES notation for (2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide?
The canonical SMILES for (2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide is CO[C@@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](C)N(C)C[C@H]1C)[C@@H](C)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of (2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide?
The InChIKey is PRPOKNJVIPTFSP-GUAITYKCSA-N. The full InChI is InChI=1S/C21H31FN4O5/c1-12-11-25(13(2)10-24(12)5)21(28)19(23-20(27)15(4)31-6)14(3)16-7-8-18(26(29)30)17(22)9-16/h7-9,12-15,19H,10-11H2,1-6H3,(H,23,27)/t12-,13-,14+,15+,19-/m1/s1.
What are the key properties of (2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide?
(2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide has a molecular weight of 438.50 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide is sourced from PubChem (CID 178117513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).