1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid

C15H11Cl2F3N4O4 — CID 59421771

IUPAC1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CC=C(Cl)Cl)c(C(=O)O)n1
InChIInChI=1S/C15H11Cl2F3N4O4/c16-10(17)5-6-24-7-11(22-12(24)13(25)26)23-14(27)21-8-1-3-9(4-2-8)28-15(18,19)20/h1-5,7H,6H2,(H,25,26)(H2,21,23,27)
InChIKeyGLJJYSZJATZDIK-UHFFFAOYSA-N
MW439.18 g/mol
LogP4.44
Rot. Bonds6

About 1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid

1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid (PubChem CID 59421771) has the molecular formula C15H11Cl2F3N4O4 and a molecular weight of 439.18 g/mol. Its IUPAC name is 1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
PubChem CID59421771
Molecular FormulaC15H11Cl2F3N4O4
Molecular Weight439.18 g/mol
Exact Mass438.01
IUPAC Name1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CC=C(Cl)Cl)c(C(=O)O)n1
InChIInChI=1S/C15H11Cl2F3N4O4/c16-10(17)5-6-24-7-11(22-12(24)13(25)26)23-14(27)21-8-1-3-9(4-2-8)28-15(18,19)20/h1-5,7H,6H2,(H,25,26)(H2,21,23,27)
InChIKeyGLJJYSZJATZDIK-UHFFFAOYSA-N
XLogP4.44
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.18
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421830
N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421757
[1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazol-2-yl] formate
CID 90816637
N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421758
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421833
1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763872
(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
CID 87406998
2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate
CID 88886430
1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 143282280
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421857

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid?
The IUPAC name of 1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid (CID 59421771) is 1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid?
The canonical SMILES for 1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CC=C(Cl)Cl)c(C(=O)O)n1.
What is the InChIKey of 1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid?
The InChIKey is GLJJYSZJATZDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N4O4/c16-10(17)5-6-24-7-11(22-12(24)13(25)26)23-14(27)21-8-1-3-9(4-2-8)28-15(18,19)20/h1-5,7H,6H2,(H,25,26)(H2,21,23,27).
What are the key properties of 1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid?
1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid has a molecular weight of 439.18 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid is sourced from PubChem (CID 59421771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).