N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide

C14H13F3N4O4 — CID 134157120

IUPACN,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide
SMILESCN(C)C(=O)c1nc([N+](=O)[O-])cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O4/c1-19(2)13(22)12-18-11(21(23)24)8-20(12)7-9-3-5-10(6-4-9)25-14(15,16)17/h3-6,8H,7H2,1-2H3
InChIKeyZFFCQNLWZCAFAM-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.44
Rot. Bonds5

About N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide

N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide (PubChem CID 134157120) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide
PubChem CID134157120
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC NameN,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide
SMILESCN(C)C(=O)c1nc([N+](=O)[O-])cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O4/c1-19(2)13(22)12-18-11(21(23)24)8-20(12)7-9-3-5-10(6-4-9)25-14(15,16)17/h3-6,8H,7H2,1-2H3
InChIKeyZFFCQNLWZCAFAM-UHFFFAOYSA-N
XLogP2.44
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide?
The IUPAC name of N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide (CID 134157120) is N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide?
The canonical SMILES for N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide is CN(C)C(=O)c1nc([N+](=O)[O-])cn1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide?
The InChIKey is ZFFCQNLWZCAFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4/c1-19(2)13(22)12-18-11(21(23)24)8-20(12)7-9-3-5-10(6-4-9)25-14(15,16)17/h3-6,8H,7H2,1-2H3.
What are the key properties of N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide?
N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide has a molecular weight of 358.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide is sourced from PubChem (CID 134157120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).