2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide

C30H26FN5O3 — CID 3188604

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H26FN5O3/c1-39-25-17-11-22(12-18-25)29(30(38)32-19-21-7-3-2-4-8-21)36(24-15-13-23(31)14-16-24)28(37)20-35-27-10-6-5-9-26(27)33-34-35/h2-18,29H,19-20H2,1H3,(H,32,38)
InChIKeyVMHCNYJULULNTH-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.67
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide (PubChem CID 3188604) has the molecular formula C30H26FN5O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
PubChem CID3188604
Molecular FormulaC30H26FN5O3
Molecular Weight523.57 g/mol
Exact Mass523.20
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H26FN5O3/c1-39-25-17-11-22(12-18-25)29(30(38)32-19-21-7-3-2-4-8-21)36(24-15-13-23(31)14-16-24)28(37)20-35-27-10-6-5-9-26(27)33-34-35/h2-18,29H,19-20H2,1H3,(H,32,38)
InChIKeyVMHCNYJULULNTH-UHFFFAOYSA-N
XLogP4.67
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide (CID 3188604) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The InChIKey is VMHCNYJULULNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O3/c1-39-25-17-11-22(12-18-25)29(30(38)32-19-21-7-3-2-4-8-21)36(24-15-13-23(31)14-16-24)28(37)20-35-27-10-6-5-9-26(27)33-34-35/h2-18,29H,19-20H2,1H3,(H,32,38).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 523.57 g/mol, XLogP of 4.67, 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]-4-fluoroanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3188604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).