3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide

C25H22F3N3O2 — CID 165385076

IUPAC3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N3O2/c1-3-33-22-13-17(10-11-21(22)16-6-5-9-20(12-16)25(26,27)28)24(32)31(2)15-19-8-4-7-18-14-29-30-23(18)19/h4-14H,3,15H2,1-2H3,(H,29,30)
InChIKeyKMLWYDMDDGTUBS-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.92
Rot. Bonds6

About 3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide

3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 165385076) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID165385076
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N3O2/c1-3-33-22-13-17(10-11-21(22)16-6-5-9-20(12-16)25(26,27)28)24(32)31(2)15-19-8-4-7-18-14-29-30-23(18)19/h4-14H,3,15H2,1-2H3,(H,29,30)
InChIKeyKMLWYDMDDGTUBS-UHFFFAOYSA-N
XLogP5.92
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide (CID 165385076) is 3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide is CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KMLWYDMDDGTUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-3-33-22-13-17(10-11-21(22)16-6-5-9-20(12-16)25(26,27)28)24(32)31(2)15-19-8-4-7-18-14-29-30-23(18)19/h4-14H,3,15H2,1-2H3,(H,29,30).
What are the key properties of 3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide?
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 453.46 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 165385076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).