2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide

C25H26FN5O4 — CID 655899

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
SMILESCOCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H26FN5O4/c1-17-7-12-22(35-17)24(25(33)27-13-14-34-2)30(15-18-8-10-19(26)11-9-18)23(32)16-31-21-6-4-3-5-20(21)28-29-31/h3-12,24H,13-16H2,1-2H3,(H,27,33)
InChIKeyNZFUNWKEYCYTHU-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.00
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 655899) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
PubChem CID655899
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
SMILESCOCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H26FN5O4/c1-17-7-12-22(35-17)24(25(33)27-13-14-34-2)30(15-18-8-10-19(26)11-9-18)23(32)16-31-21-6-4-3-5-20(21)28-29-31/h3-12,24H,13-16H2,1-2H3,(H,27,33)
InChIKeyNZFUNWKEYCYTHU-UHFFFAOYSA-N
XLogP3.00
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (CID 655899) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The InChIKey is NZFUNWKEYCYTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-17-7-12-22(35-17)24(25(33)27-13-14-34-2)30(15-18-8-10-19(26)11-9-18)23(32)16-31-21-6-4-3-5-20(21)28-29-31/h3-12,24H,13-16H2,1-2H3,(H,27,33).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 479.51 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 655899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).