2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide

C25H21F2N5O2 — CID 171770181

IUPAC2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide
SMILESO=C1CC(c2ccc(N(Cc3cc(F)cc(F)c3)C(=O)Cn3nnc4ccccc43)cc2)CN1
InChIInChI=1S/C25H21F2N5O2/c26-19-9-16(10-20(27)12-19)14-31(21-7-5-17(6-8-21)18-11-24(33)28-13-18)25(34)15-32-23-4-2-1-3-22(23)29-30-32/h1-10,12,18H,11,13-15H2,(H,28,33)
InChIKeyUNZIECKYZDATDL-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.55
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide

2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide (PubChem CID 171770181) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide
PubChem CID171770181
Molecular FormulaC25H21F2N5O2
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC Name2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide
SMILESO=C1CC(c2ccc(N(Cc3cc(F)cc(F)c3)C(=O)Cn3nnc4ccccc43)cc2)CN1
InChIInChI=1S/C25H21F2N5O2/c26-19-9-16(10-20(27)12-19)14-31(21-7-5-17(6-8-21)18-11-24(33)28-13-18)25(34)15-32-23-4-2-1-3-22(23)29-30-32/h1-10,12,18H,11,13-15H2,(H,28,33)
InChIKeyUNZIECKYZDATDL-UHFFFAOYSA-N
XLogP3.55
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide (CID 171770181) is 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide is O=C1CC(c2ccc(N(Cc3cc(F)cc(F)c3)C(=O)Cn3nnc4ccccc43)cc2)CN1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide?
The InChIKey is UNZIECKYZDATDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c26-19-9-16(10-20(27)12-19)14-31(21-7-5-17(6-8-21)18-11-24(33)28-13-18)25(34)15-32-23-4-2-1-3-22(23)29-30-32/h1-10,12,18H,11,13-15H2,(H,28,33).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide?
2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide has a molecular weight of 461.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide is sourced from PubChem (CID 171770181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).