5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

C14H13F3N4O3 — CID 20788066

IUPAC5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
SMILESCC(C)c1ncc([N+](=O)[O-])n1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4O3/c1-8(2)12-18-7-11(21(23)24)20(12)13(22)19-10-5-3-4-9(6-10)14(15,16)17/h3-8H,1-2H3,(H,19,22)
InChIKeyKRWLIGKLDNLSPG-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.01
Rot. Bonds3

About 5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (PubChem CID 20788066) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is 5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

Molecular Properties

Compound Name5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
PubChem CID20788066
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
SMILESCC(C)c1ncc([N+](=O)[O-])n1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4O3/c1-8(2)12-18-7-11(21(23)24)20(12)13(22)19-10-5-3-4-9(6-10)14(15,16)17/h3-8H,1-2H3,(H,19,22)
InChIKeyKRWLIGKLDNLSPG-UHFFFAOYSA-N
XLogP4.01
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4915850
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
2-[(2-nitro-3-pyridinyl)oxy]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16959128
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1258800
(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7819322
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
2,2-dimethyl-N-propan-2-yl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108957311
1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 159194263
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852764

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
The IUPAC name of 5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (CID 20788066) is 5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.
What is the SMILES notation for 5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
The canonical SMILES for 5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is CC(C)c1ncc([N+](=O)[O-])n1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
The InChIKey is KRWLIGKLDNLSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-8(2)12-18-7-11(21(23)24)20(12)13(22)19-10-5-3-4-9(6-10)14(15,16)17/h3-8H,1-2H3,(H,19,22).
What are the key properties of 5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide has a molecular weight of 342.28 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is sourced from PubChem (CID 20788066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).