methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate

C30H30FN5O4 — CID 3197904

About methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate

methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate (PubChem CID 3197904) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
• PubChem CID: 3197904
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• IUPAC Name: methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
• SMILES: COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccccc2F)cc1
• InChI: InChI=1S/C30H30FN5O4/c1-40-30(39)20-15-17-22(18-16-20)36(27(37)19-35-26-14-8-7-13-25(26)33-34-35)28(23-11-5-6-12-24(23)31)29(38)32-21-9-3-2-4-10-21/h5-8,11-18,21,28H,2-4,9-10,19H2,1H3,(H,32,38)
• InChIKey: NFLRUSWLWUPKTP-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate (CID 3197904) is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccccc2F)cc1.

What is the InChIKey of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate?

The InChIKey is NFLRUSWLWUPKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-40-30(39)20-15-17-22(18-16-20)36(27(37)19-35-26-14-8-7-13-25(26)33-34-35)28(23-11-5-6-12-24(23)31)29(38)32-21-9-3-2-4-10-21/h5-8,11-18,21,28H,2-4,9-10,19H2,1H3,(H,32,38).

What are the key properties of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate?

methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate has a molecular weight of 543.60 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 3197904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).