2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide

C27H28FN5O3 — CID 3202429

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESCCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C27H28FN5O3/c1-2-36-18-8-17-32(25(34)19-33-24-12-7-6-11-23(24)30-31-33)26(20-9-4-3-5-10-20)27(35)29-22-15-13-21(28)14-16-22/h3-7,9-16,26H,2,8,17-19H2,1H3,(H,29,35)
InChIKeyDNAWTYCETWRINS-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.21
Rot. Bonds11

About 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 3202429) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
PubChem CID3202429
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESCCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C27H28FN5O3/c1-2-36-18-8-17-32(25(34)19-33-24-12-7-6-11-23(24)30-31-33)26(20-9-4-3-5-10-20)27(35)29-22-15-13-21(28)14-16-22/h3-7,9-16,26H,2,8,17-19H2,1H3,(H,29,35)
InChIKeyDNAWTYCETWRINS-UHFFFAOYSA-N
XLogP4.21
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3202431
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 4625190
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 43820313
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide
CID 1435847
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
CID 98460675
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide
CID 43820634
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 43820193
2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 3198661
2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 3198069
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456178
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455728
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate
CID 18277794

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide (CID 3202429) is 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide is CCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is DNAWTYCETWRINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-2-36-18-8-17-32(25(34)19-33-24-12-7-6-11-23(24)30-31-33)26(20-9-4-3-5-10-20)27(35)29-22-15-13-21(28)14-16-22/h3-7,9-16,26H,2,8,17-19H2,1H3,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 489.55 g/mol, XLogP of 4.21, 11 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]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 3202429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).