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

C31H27FN6O3 — CID 46897848

IUPAC2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C31H27FN6O3/c1-21(39)34-25-14-16-26(17-15-25)38(29(40)20-37-28-13-6-5-12-27(28)35-36-37)30(23-10-7-11-24(32)18-23)31(41)33-19-22-8-3-2-4-9-22/h2-18,30H,19-20H2,1H3,(H,33,41)(H,34,39)
InChIKeyLFEWXZQXTUMQCM-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.62
Rot. Bonds9

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

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide (PubChem CID 46897848) has the molecular formula C31H27FN6O3 and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide
PubChem CID46897848
Molecular FormulaC31H27FN6O3
Molecular Weight550.59 g/mol
Exact Mass550.21
IUPAC Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C31H27FN6O3/c1-21(39)34-25-14-16-26(17-15-25)38(29(40)20-37-28-13-6-5-12-27(28)35-36-37)30(23-10-7-11-24(32)18-23)31(41)33-19-22-8-3-2-4-9-22/h2-18,30H,19-20H2,1H3,(H,33,41)(H,34,39)
InChIKeyLFEWXZQXTUMQCM-UHFFFAOYSA-N
XLogP4.62
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
CID 156026028
Cmdc.202100576, 19b
CID 156907376
Cmdc.202100576, 19d
CID 156907378
[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-m-tolyl-methanone
CID 645649
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
CID 733623
[4-(Benzotriazol-1-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 1469544
2-(4-Benzotriazol-1-yl-piperidin-1-yl)-N-o-tolyl-acetamide
CID 1469608
2-[(2-Benzotriazol-1-yl-acetyl)-(4-fluoro-phenyl)-amino]-N-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-acetamide
CID 3185164
2-[(2-Benzotriazol-1-yl-acetyl)-butyl-amino]-N-(2-methoxy-ethyl)-2-phenyl-acetamide
CID 3212034
2-[2-(1,2,3-Benzotriazol-1-YL)-N-(4-methylphenyl)acetamido]-N-(2-methoxyethyl)acetamide
CID 3212217
1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide
CID 9117474
(R)-1-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
CID 54585462

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide?
The IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide (CID 46897848) is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide is CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2cccc(F)c2)cc1.
What is the InChIKey of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide?
The InChIKey is LFEWXZQXTUMQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O3/c1-21(39)34-25-14-16-26(17-15-25)38(29(40)20-37-28-13-6-5-12-27(28)35-36-37)30(23-10-7-11-24(32)18-23)31(41)33-19-22-8-3-2-4-9-22/h2-18,30H,19-20H2,1H3,(H,33,41)(H,34,39).
What are the key properties of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide?
2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide has a molecular weight of 550.59 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 46897848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).