N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide

C14H16F3N3O4 — CID 95932170

IUPACN-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C14H16F3N3O4/c1-3-7(2)11(12(18)21)19-13(22)9-5-4-8(14(15,16)17)6-10(9)20(23)24/h4-7,11H,3H2,1-2H3,(H2,18,21)(H,19,22)/t7-,11-/m0/s1
InChIKeyIYIGFPJHLNFPCQ-CPCISQLKSA-N
MW347.29 g/mol
LogP2.24
Rot. Bonds6

About N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide

N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide (PubChem CID 95932170) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
PubChem CID95932170
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC NameN-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C14H16F3N3O4/c1-3-7(2)11(12(18)21)19-13(22)9-5-4-8(14(15,16)17)6-10(9)20(23)24/h4-7,11H,3H2,1-2H3,(H2,18,21)(H,19,22)/t7-,11-/m0/s1
InChIKeyIYIGFPJHLNFPCQ-CPCISQLKSA-N
XLogP2.24
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.24
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

N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 96563326
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 51589551
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 71861066

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide (CID 95932170) is N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide is CC[C@H](C)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide?
The InChIKey is IYIGFPJHLNFPCQ-CPCISQLKSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-3-7(2)11(12(18)21)19-13(22)9-5-4-8(14(15,16)17)6-10(9)20(23)24/h4-7,11H,3H2,1-2H3,(H2,18,21)(H,19,22)/t7-,11-/m0/s1.
What are the key properties of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide?
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide has a molecular weight of 347.29 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 95932170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).