4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid

C20H17ClF3N5O3 — CID 175254749

IUPAC4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
SMILESNCc1cc(Cl)ccc1NC(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(C(=O)O)n1
InChIInChI=1S/C20H17ClF3N5O3/c21-14-5-6-15(12(7-14)8-25)26-19(32)28-16-10-29(17(27-16)18(30)31)9-11-1-3-13(4-2-11)20(22,23)24/h1-7,10H,8-9,25H2,(H,30,31)(H2,26,28,32)
InChIKeyUXIAQDWFESGHSM-UHFFFAOYSA-N
MW467.84 g/mol
LogP4.40
Rot. Bonds6

About 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid

4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid (PubChem CID 175254749) has the molecular formula C20H17ClF3N5O3 and a molecular weight of 467.84 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
PubChem CID175254749
Molecular FormulaC20H17ClF3N5O3
Molecular Weight467.84 g/mol
Exact Mass467.10
IUPAC Name4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
SMILESNCc1cc(Cl)ccc1NC(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(C(=O)O)n1
InChIInChI=1S/C20H17ClF3N5O3/c21-14-5-6-15(12(7-14)8-25)26-19(32)28-16-10-29(17(27-16)18(30)31)9-11-1-3-13(4-2-11)20(22,23)24/h1-7,10H,8-9,25H2,(H,30,31)(H2,26,28,32)
InChIKeyUXIAQDWFESGHSM-UHFFFAOYSA-N
XLogP4.40
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.84
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid with MolForge

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Related Compounds

[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate
CID 67454761
2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate
CID 59421785
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(2,4-dichlorophenyl)urea
CID 2781467
1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea
CID 112556111
N-(5-chloro-2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534714
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-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763872
5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 141007949
N-[2-(aminomethyl)-4-chlorophenyl]propanamide
CID 66877518
methyl N-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]carbamate
CID 112556113
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
1-[2-(aminomethyl)phenyl]-3-(2,5-dichlorophenyl)urea
CID 64895840

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid?
The IUPAC name of 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid (CID 175254749) is 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid?
The canonical SMILES for 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid is NCc1cc(Cl)ccc1NC(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(C(=O)O)n1.
What is the InChIKey of 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid?
The InChIKey is UXIAQDWFESGHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3/c21-14-5-6-15(12(7-14)8-25)26-19(32)28-16-10-29(17(27-16)18(30)31)9-11-1-3-13(4-2-11)20(22,23)24/h1-7,10H,8-9,25H2,(H,30,31)(H2,26,28,32).
What are the key properties of 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid?
4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid has a molecular weight of 467.84 g/mol, XLogP of 4.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 175254749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).