2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

C33H29FN4O3 — CID 3943622

IUPAC2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESO=C(CN(Cc1ccccc1)C(=O)COCc1ccccc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C33H29FN4O3/c34-28-16-18-29(19-17-28)38-31(20-30(36-38)27-14-8-3-9-15-27)35-32(39)22-37(21-25-10-4-1-5-11-25)33(40)24-41-23-26-12-6-2-7-13-26/h1-20H,21-24H2,(H,35,39)
InChIKeyGMIURBATVXEPGT-UHFFFAOYSA-N
MW548.62 g/mol
LogP5.86
Rot. Bonds11

About 2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 3943622) has the molecular formula C33H29FN4O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID3943622
Molecular FormulaC33H29FN4O3
Molecular Weight548.62 g/mol
Exact Mass548.22
IUPAC Name2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESO=C(CN(Cc1ccccc1)C(=O)COCc1ccccc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C33H29FN4O3/c34-28-16-18-29(19-17-28)38-31(20-30(36-38)27-14-8-3-9-15-27)35-32(39)22-37(21-25-10-4-1-5-11-25)33(40)24-41-23-26-12-6-2-7-13-26/h1-20H,21-24H2,(H,35,39)
InChIKeyGMIURBATVXEPGT-UHFFFAOYSA-N
XLogP5.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 3943622) is 2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is O=C(CN(Cc1ccccc1)C(=O)COCc1ccccc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of 2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is GMIURBATVXEPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O3/c34-28-16-18-29(19-17-28)38-31(20-30(36-38)27-14-8-3-9-15-27)35-32(39)22-37(21-25-10-4-1-5-11-25)33(40)24-41-23-26-12-6-2-7-13-26/h1-20H,21-24H2,(H,35,39).
What are the key properties of 2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 548.62 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 3943622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).