3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide

C25H23F2N3O3 — CID 165385157

IUPAC3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2ccc(OCF)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C25H23F2N3O3/c1-3-32-23-12-17(7-9-20(23)16-5-4-6-19(27)11-16)25(31)30(2)14-18-8-10-22(33-15-26)21-13-28-29-24(18)21/h4-13H,3,14-15H2,1-2H3,(H,28,29)
InChIKeyBVMSMZDCKPENIV-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.35
Rot. Bonds8

About 3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide

3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide (PubChem CID 165385157) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
PubChem CID165385157
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2ccc(OCF)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C25H23F2N3O3/c1-3-32-23-12-17(7-9-20(23)16-5-4-6-19(27)11-16)25(31)30(2)14-18-8-10-22(33-15-26)21-13-28-29-24(18)21/h4-13H,3,14-15H2,1-2H3,(H,28,29)
InChIKeyBVMSMZDCKPENIV-UHFFFAOYSA-N
XLogP5.35
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide?
The IUPAC name of 3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide (CID 165385157) is 3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide.
What is the SMILES notation for 3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide?
The canonical SMILES for 3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2ccc(OCF)c3cn[nH]c23)ccc1-c1cccc(F)c1.
What is the InChIKey of 3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide?
The InChIKey is BVMSMZDCKPENIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-3-32-23-12-17(7-9-20(23)16-5-4-6-19(27)11-16)25(31)30(2)14-18-8-10-22(33-15-26)21-13-28-29-24(18)21/h4-13H,3,14-15H2,1-2H3,(H,28,29).
What are the key properties of 3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide?
3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide has a molecular weight of 451.47 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 165385157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).