2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide

C31H26FN5O3 — CID 3188593

IUPAC2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide
SMILESCC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)c1
InChIInChI=1S/C31H26FN5O3/c1-21(38)24-10-7-11-26(18-24)37(29(39)20-36-28-13-6-5-12-27(28)34-35-36)30(23-14-16-25(32)17-15-23)31(40)33-19-22-8-3-2-4-9-22/h2-18,30H,19-20H2,1H3,(H,33,40)
InChIKeyQPHYTKPSTABSMB-UHFFFAOYSA-N
MW535.58 g/mol
LogP4.86
Rot. Bonds9

About 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide

2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide (PubChem CID 3188593) has the molecular formula C31H26FN5O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide
PubChem CID3188593
Molecular FormulaC31H26FN5O3
Molecular Weight535.58 g/mol
Exact Mass535.20
IUPAC Name2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide
SMILESCC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)c1
InChIInChI=1S/C31H26FN5O3/c1-21(38)24-10-7-11-26(18-24)37(29(39)20-36-28-13-6-5-12-27(28)34-35-36)30(23-14-16-25(32)17-15-23)31(40)33-19-22-8-3-2-4-9-22/h2-18,30H,19-20H2,1H3,(H,33,40)
InChIKeyQPHYTKPSTABSMB-UHFFFAOYSA-N
XLogP4.86
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide (CID 3188593) is 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide is CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)c1.
What is the InChIKey of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide?
The InChIKey is QPHYTKPSTABSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O3/c1-21(38)24-10-7-11-26(18-24)37(29(39)20-36-28-13-6-5-12-27(28)34-35-36)30(23-14-16-25(32)17-15-23)31(40)33-19-22-8-3-2-4-9-22/h2-18,30H,19-20H2,1H3,(H,33,40).
What are the key properties of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide?
2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide has a molecular weight of 535.58 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3188593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).