methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate

C24H22F3N3O3 — CID 174784888

IUPACmethyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C=O)c2cnc(C3CC3)n2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H22F3N3O3/c1-33-23(32)19-6-2-16(3-7-19)13-29(15-31)21-12-28-22(18-8-9-18)30(21)14-17-4-10-20(11-5-17)24(25,26)27/h2-7,10-12,15,18H,8-9,13-14H2,1H3
InChIKeyQMSYFBRPTYIVAL-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.78
Rot. Bonds8

About methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate

methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate (PubChem CID 174784888) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate
PubChem CID174784888
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Namemethyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C=O)c2cnc(C3CC3)n2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H22F3N3O3/c1-33-23(32)19-6-2-16(3-7-19)13-29(15-31)21-12-28-22(18-8-9-18)30(21)14-17-4-10-20(11-5-17)24(25,26)27/h2-7,10-12,15,18H,8-9,13-14H2,1H3
InChIKeyQMSYFBRPTYIVAL-UHFFFAOYSA-N
XLogP4.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane
CID 144897889
methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate
CID 178112022
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate
CID 67564812
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027
methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10301939
methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10143749
methyl 4-[[3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxoimidazolidin-1-yl]methyl]benzoate
CID 71572675
methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 58718491
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 123781013
methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate
CID 64778175

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate (CID 174784888) is methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate is COC(=O)c1ccc(CN(C=O)c2cnc(C3CC3)n2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate?
The InChIKey is QMSYFBRPTYIVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-33-23(32)19-6-2-16(3-7-19)13-29(15-31)21-12-28-22(18-8-9-18)30(21)14-17-4-10-20(11-5-17)24(25,26)27/h2-7,10-12,15,18H,8-9,13-14H2,1H3.
What are the key properties of methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate?
methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate has a molecular weight of 457.45 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate is sourced from PubChem (CID 174784888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).