2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid

C21H18F3N5O5 — CID 122437562

IUPAC2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid
SMILESCN(O)C(=O)c1ccc(Cc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c(C(=O)O)[nH]2)cc1
InChIInChI=1S/C21H18F3N5O5/c1-29(34)18(30)12-4-2-11(3-5-12)10-15-26-16(19(31)32)17(27-15)28-20(33)25-14-8-6-13(7-9-14)21(22,23)24/h2-9,34H,10H2,1H3,(H,26,27)(H,31,32)(H2,25,28,33)
InChIKeyRHHPQSFVJLVFBM-UHFFFAOYSA-N
MW477.40 g/mol
LogP3.82
Rot. Bonds6

About 2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid

2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid (PubChem CID 122437562) has the molecular formula C21H18F3N5O5 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid
PubChem CID122437562
Molecular FormulaC21H18F3N5O5
Molecular Weight477.40 g/mol
Exact Mass477.13
IUPAC Name2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid
SMILESCN(O)C(=O)c1ccc(Cc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c(C(=O)O)[nH]2)cc1
InChIInChI=1S/C21H18F3N5O5/c1-29(34)18(30)12-4-2-11(3-5-12)10-15-26-16(19(31)32)17(27-15)28-20(33)25-14-8-6-13(7-9-14)21(22,23)24/h2-9,34H,10H2,1H3,(H,26,27)(H,31,32)(H2,25,28,33)
InChIKeyRHHPQSFVJLVFBM-UHFFFAOYSA-N
XLogP3.82
TPSA147.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 59508437
4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid
CID 59508417
N-hydroxy-N-methyl-4-(trifluoromethyl)benzamide
CID 10420962
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 8503139
[2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate
CID 122437604
1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51130123
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
2-methyl-6-oxo-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxamide
CID 110698736
1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154675698
2-[(4-fluorophenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9251999
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid (CID 122437562) is 2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid is CN(O)C(=O)c1ccc(Cc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c(C(=O)O)[nH]2)cc1.
What is the InChIKey of 2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid?
The InChIKey is RHHPQSFVJLVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O5/c1-29(34)18(30)12-4-2-11(3-5-12)10-15-26-16(19(31)32)17(27-15)28-20(33)25-14-8-6-13(7-9-14)21(22,23)24/h2-9,34H,10H2,1H3,(H,26,27)(H,31,32)(H2,25,28,33).
What are the key properties of 2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid?
2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid has a molecular weight of 477.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 122437562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).