[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate

C20H16ClF3N4O4 — CID 67454761

IUPAC[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate
SMILESCc1cc(Cl)ccc1NC(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(OC(=O)O)n1
InChIInChI=1S/C20H16ClF3N4O4/c1-11-8-14(21)6-7-15(11)25-17(29)26-16-10-28(18(27-16)32-19(30)31)9-12-2-4-13(5-3-12)20(22,23)24/h2-8,10H,9H2,1H3,(H,30,31)(H2,25,26,29)
InChIKeyXKAGIDXODQNARR-UHFFFAOYSA-N
MW468.82 g/mol
LogP5.61
Rot. Bonds5

About [4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate

[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate (PubChem CID 67454761) has the molecular formula C20H16ClF3N4O4 and a molecular weight of 468.82 g/mol. Its IUPAC name is [4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate
PubChem CID67454761
Molecular FormulaC20H16ClF3N4O4
Molecular Weight468.82 g/mol
Exact Mass468.08
IUPAC Name[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate
SMILESCc1cc(Cl)ccc1NC(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(OC(=O)O)n1
InChIInChI=1S/C20H16ClF3N4O4/c1-11-8-14(21)6-7-15(11)25-17(29)26-16-10-28(18(27-16)32-19(30)31)9-12-2-4-13(5-3-12)20(22,23)24/h2-8,10H,9H2,1H3,(H,30,31)(H2,25,26,29)
InChIKeyXKAGIDXODQNARR-UHFFFAOYSA-N
XLogP5.61
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.82
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate
CID 59421785
4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
CID 175254749
N-(4-chloro-2-methylphenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109038512
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(2,4-dichlorophenyl)urea
CID 2781467
ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate
CID 59421739
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404
N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15181275
N-(4-chloro-2-methylphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 7697350
[2-[(4-chloro-2-methoxybenzoyl)amino]-5-(trifluoromethyl)phenyl] 4-chloro-2-methoxybenzoate
CID 70691202
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172
1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763872
1-(4-chloro-2-methylphenyl)-3-(2-ethoxyphenyl)urea
CID 108991826

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate?
The IUPAC name of [4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate (CID 67454761) is [4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate.
What is the SMILES notation for [4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate?
The canonical SMILES for [4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate is Cc1cc(Cl)ccc1NC(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(OC(=O)O)n1.
What is the InChIKey of [4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate?
The InChIKey is XKAGIDXODQNARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O4/c1-11-8-14(21)6-7-15(11)25-17(29)26-16-10-28(18(27-16)32-19(30)31)9-12-2-4-13(5-3-12)20(22,23)24/h2-8,10H,9H2,1H3,(H,30,31)(H2,25,26,29).
What are the key properties of [4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate?
[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate has a molecular weight of 468.82 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate is sourced from PubChem (CID 67454761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).