N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide

C21H22F3N3O4 — CID 55664426

IUPACN-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C21H22F3N3O4/c1-14(2)18(25-19(28)15-8-4-3-5-9-15)20(29)26(13-21(22,23)24)12-16-10-6-7-11-17(16)27(30)31/h3-11,14,18H,12-13H2,1-2H3,(H,25,28)
InChIKeyPXDJEKDTXYZQHE-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.94
Rot. Bonds8

About N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide

N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 55664426) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
PubChem CID55664426
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC NameN-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C21H22F3N3O4/c1-14(2)18(25-19(28)15-8-4-3-5-9-15)20(29)26(13-21(22,23)24)12-16-10-6-7-11-17(16)27(30)31/h3-11,14,18H,12-13H2,1-2H3,(H,25,28)
InChIKeyPXDJEKDTXYZQHE-UHFFFAOYSA-N
XLogP3.94
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.94
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'}

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Related Compounds

4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 46412991
4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
CID 46399222
3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 55762496
4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55762461
2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid
CID 71405636
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762365
4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 55664308
4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55798752
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55664792
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55762432
2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 51940629

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide (CID 55664426) is N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1)C(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F.
What is the InChIKey of N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is PXDJEKDTXYZQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-14(2)18(25-19(28)15-8-4-3-5-9-15)20(29)26(13-21(22,23)24)12-16-10-6-7-11-17(16)27(30)31/h3-11,14,18H,12-13H2,1-2H3,(H,25,28).
What are the key properties of N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide?
N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 437.42 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55664426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).