2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide

C25H23F2N5O3 — CID 3211894

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F
InChIInChI=1S/C25H23F2N5O3/c1-35-15-14-28-25(34)24(17-10-12-18(26)13-11-17)32(21-8-4-2-6-19(21)27)23(33)16-31-22-9-5-3-7-20(22)29-30-31/h2-13,24H,14-16H2,1H3,(H,28,34)
InChIKeyVRPTZYVXKOEQKL-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.25
Rot. Bonds9

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide (PubChem CID 3211894) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
PubChem CID3211894
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F
InChIInChI=1S/C25H23F2N5O3/c1-35-15-14-28-25(34)24(17-10-12-18(26)13-11-17)32(21-8-4-2-6-19(21)27)23(33)16-31-22-9-5-3-7-20(22)29-30-31/h2-13,24H,14-16H2,1H3,(H,28,34)
InChIKeyVRPTZYVXKOEQKL-UHFFFAOYSA-N
XLogP3.25
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.25
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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455867
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]-4-fluoroanilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212165
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212119
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212027
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212156
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212059
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212017
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212066
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25456942
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25456032
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212105

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide (CID 3211894) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is VRPTZYVXKOEQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-35-15-14-28-25(34)24(17-10-12-18(26)13-11-17)32(21-8-4-2-6-19(21)27)23(33)16-31-22-9-5-3-7-20(22)29-30-31/h2-13,24H,14-16H2,1H3,(H,28,34).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 479.49 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3211894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).