2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide

C27H26FN5O3 — CID 3202420

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide
SMILESCCOc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1
InChIInChI=1S/C27H26FN5O3/c1-2-36-22-15-7-18(8-16-22)26(27(35)29-20-11-9-19(28)10-12-20)33(21-13-14-21)25(34)17-32-24-6-4-3-5-23(24)30-31-32/h3-12,15-16,21,26H,2,13-14,17H2,1H3,(H,29,35)
InChIKeyUWUZVOUJVRYWTP-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.34
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide (PubChem CID 3202420) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide
PubChem CID3202420
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide
SMILESCCOc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1
InChIInChI=1S/C27H26FN5O3/c1-2-36-22-15-7-18(8-16-22)26(27(35)29-20-11-9-19(28)10-12-20)33(21-13-14-21)25(34)17-32-24-6-4-3-5-23(24)30-31-32/h3-12,15-16,21,26H,2,13-14,17H2,1H3,(H,29,35)
InChIKeyUWUZVOUJVRYWTP-UHFFFAOYSA-N
XLogP4.34
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide (CID 3202420) is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide is CCOc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide?
The InChIKey is UWUZVOUJVRYWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-2-36-22-15-7-18(8-16-22)26(27(35)29-20-11-9-19(28)10-12-20)33(21-13-14-21)25(34)17-32-24-6-4-3-5-23(24)30-31-32/h3-12,15-16,21,26H,2,13-14,17H2,1H3,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide has a molecular weight of 487.54 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(4-ethoxyphenyl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3202420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).