methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate

C16H18F3N3O2 — CID 167982950

IUPACmethyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(CNCCCn2ccnc2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2/c1-24-15(23)13-7-12(8-14(9-13)16(17,18)19)10-20-3-2-5-22-6-4-21-11-22/h4,6-9,11,20H,2-3,5,10H2,1H3
InChIKeyDOWBNHGNLZFXQK-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.87
Rot. Bonds7

About methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate

methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate (PubChem CID 167982950) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate
PubChem CID167982950
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Namemethyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(CNCCCn2ccnc2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2/c1-24-15(23)13-7-12(8-14(9-13)16(17,18)19)10-20-3-2-5-22-6-4-21-11-22/h4,6-9,11,20H,2-3,5,10H2,1H3
InChIKeyDOWBNHGNLZFXQK-UHFFFAOYSA-N
XLogP2.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate (CID 167982950) is methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(CNCCCn2ccnc2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate?
The InChIKey is DOWBNHGNLZFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-24-15(23)13-7-12(8-14(9-13)16(17,18)19)10-20-3-2-5-22-6-4-21-11-22/h4,6-9,11,20H,2-3,5,10H2,1H3.
What are the key properties of methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate?
methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate has a molecular weight of 341.33 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-imidazol-1-ylpropylamino)methyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 167982950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).