3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide

C21H21F3N4O4 — CID 155558932

IUPAC3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC(C)C
InChIInChI=1S/C21H21F3N4O4/c1-13(2)10-31-18-7-4-14(8-19(18)30-3)20(29)27-16-9-15(32-21(22,23)24)5-6-17(16)28-12-25-11-26-28/h4-9,11-13H,10H2,1-3H3,(H,27,29)
InChIKeyPXTYVRGVEDPVEG-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.46
Rot. Bonds8

About 3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide

3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide (PubChem CID 155558932) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
PubChem CID155558932
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC(C)C
InChIInChI=1S/C21H21F3N4O4/c1-13(2)10-31-18-7-4-14(8-19(18)30-3)20(29)27-16-9-15(32-21(22,23)24)5-6-17(16)28-12-25-11-26-28/h4-9,11-13H,10H2,1-3H3,(H,27,29)
InChIKeyPXTYVRGVEDPVEG-UHFFFAOYSA-N
XLogP4.46
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide (CID 155558932) is 3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide is COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC(C)C.
What is the InChIKey of 3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is PXTYVRGVEDPVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-13(2)10-31-18-7-4-14(8-19(18)30-3)20(29)27-16-9-15(32-21(22,23)24)5-6-17(16)28-12-25-11-26-28/h4-9,11-13H,10H2,1-3H3,(H,27,29).
What are the key properties of 3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 450.42 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 155558932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).