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

C27H28FN5O3 — CID 3212066

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
SMILESCOCCNC(=O)C(c1ccccc1C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H28FN5O3/c1-19-7-3-4-8-22(19)26(27(35)29-15-16-36-2)32(17-20-11-13-21(28)14-12-20)25(34)18-33-24-10-6-5-9-23(24)30-31-33/h3-14,26H,15-18H2,1-2H3,(H,29,35)
InChIKeyMITUKALWQTUJHN-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.41
Rot. Bonds10

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide (PubChem CID 3212066) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
PubChem CID3212066
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
SMILESCOCCNC(=O)C(c1ccccc1C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H28FN5O3/c1-19-7-3-4-8-22(19)26(27(35)29-15-16-36-2)32(17-20-11-13-21(28)14-12-20)25(34)18-33-24-10-6-5-9-23(24)30-31-33/h3-14,26H,15-18H2,1-2H3,(H,29,35)
InChIKeyMITUKALWQTUJHN-UHFFFAOYSA-N
XLogP3.41
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.41
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]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191746
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25314676
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212059
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide
CID 3198148
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212117
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456178
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212069
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211909
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211894
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 98102688
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198103
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212165

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide (CID 3212066) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide is COCCNC(=O)C(c1ccccc1C)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-(2-methylphenyl)acetamide?
The InChIKey is MITUKALWQTUJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-19-7-3-4-8-22(19)26(27(35)29-15-16-36-2)32(17-20-11-13-21(28)14-12-20)25(34)18-33-24-10-6-5-9-23(24)30-31-33/h3-14,26H,15-18H2,1-2H3,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 3.41, 10 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]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 3212066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).