2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide

C16H16F3N5O4 — CID 146090656

IUPAC2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)NC(C)(C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N5O4/c1-9-21-12(24(27)28)7-23(9)8-13(25)22-15(2,14(20)26)10-4-3-5-11(6-10)16(17,18)19/h3-7H,8H2,1-2H3,(H2,20,26)(H,22,25)
InChIKeyRHNSHXFSCJKRIP-UHFFFAOYSA-N
MW399.33 g/mol
LogP1.64
Rot. Bonds6

About 2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide

2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 146090656) has the molecular formula C16H16F3N5O4 and a molecular weight of 399.33 g/mol. Its IUPAC name is 2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID146090656
Molecular FormulaC16H16F3N5O4
Molecular Weight399.33 g/mol
Exact Mass399.12
IUPAC Name2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)NC(C)(C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N5O4/c1-9-21-12(24(27)28)7-23(9)8-13(25)22-15(2,14(20)26)10-4-3-5-11(6-10)16(17,18)19/h3-7H,8H2,1-2H3,(H2,20,26)(H,22,25)
InChIKeyRHNSHXFSCJKRIP-UHFFFAOYSA-N
XLogP1.64
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
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

2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
2-[(2-aminoacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 119338792
(2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 96528918
4-amino-N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]butanamide
CID 119338802
N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 119641118
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
2-(3-pyrimidin-5-ylpropanoylamino)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 167951535
2-(propylamino)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 60796923
N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide
CID 71977558
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 75244167
N-cyclohexyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47458927
1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592021

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide (CID 146090656) is 2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide is Cc1nc([N+](=O)[O-])cn1CC(=O)NC(C)(C(N)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is RHNSHXFSCJKRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O4/c1-9-21-12(24(27)28)7-23(9)8-13(25)22-15(2,14(20)26)10-4-3-5-11(6-10)16(17,18)19/h3-7H,8H2,1-2H3,(H2,20,26)(H,22,25).
What are the key properties of 2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide?
2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 399.33 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 146090656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).