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

C19H19ClFN3O4 — CID 2428279

IUPAC4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H19ClFN3O4/c1-11(2)17(19(26)22-10-12-3-6-14(21)7-4-12)23-18(25)13-5-8-15(20)16(9-13)24(27)28/h3-9,11,17H,10H2,1-2H3,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyIUTILVWUSCDHFX-KRWDZBQOSA-N
MW407.83 g/mol
LogP3.46
Rot. Bonds7

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

4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 2428279) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID2428279
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC Name4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H19ClFN3O4/c1-11(2)17(19(26)22-10-12-3-6-14(21)7-4-12)23-18(25)13-5-8-15(20)16(9-13)24(27)28/h3-9,11,17H,10H2,1-2H3,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyIUTILVWUSCDHFX-KRWDZBQOSA-N
XLogP3.46
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.46
H-Bond Donors ≤ 52
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'}

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Related Compounds

(4-Chloro-3-nitrophenyl)(4-(2-fluorophenyl)piperazin-1-yl)methanone
CID 1334619
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CID 3706142
4-chloro-N-[2-(morpholin-4-yl)ethyl]-3-nitrobenzamide
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4-chloro-3-nitro-N-(2-phenylethyl)benzamide
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4-Chloro-3-nitrobenzanilide
CID 96073
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 2396284
5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
CID 70688922
2-chloro-N-cyclohexyl-5-nitrobenzamide
CID 711421
Benzamide, 3-nitro-N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-
CID 508729
2-chloro-N-(4-chlorobenzyl)-5-nitrobenzamide
CID 881163
4-Chloro-N-[(4-chloro-3-nitro-phenylcarbamoyl)-methyl]-N-cyclohexyl-benzamide
CID 1117374
4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide
CID 1369299

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 2428279) is 4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is IUTILVWUSCDHFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c1-11(2)17(19(26)22-10-12-3-6-14(21)7-4-12)23-18(25)13-5-8-15(20)16(9-13)24(27)28/h3-9,11,17H,10H2,1-2H3,(H,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 407.83 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 2428279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).