(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide

C30H32FN5O4 — CID 98102497

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide (PubChem CID 98102497) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide
• PubChem CID: 98102497
• Molecular Formula: C30H32FN5O4
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.24
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)c(OC)c1
• InChI: InChI=1S/C30H32FN5O4/c1-39-23-15-16-24(27(18-23)40-2)29(30(38)32-21-10-4-3-5-11-21)36(22-12-8-9-20(31)17-22)28(37)19-35-26-14-7-6-13-25(26)33-34-35/h6-9,12-18,21,29H,3-5,10-11,19H2,1-2H3,(H,32,38)/t29-/m1/s1
• InChIKey: OXYJUEPSGHNQOF-GDLZYMKVSA-N
• XLogP: 4.81
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide (CID 98102497) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)c(OC)c1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide?

The InChIKey is OXYJUEPSGHNQOF-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-39-23-15-16-24(27(18-23)40-2)29(30(38)32-21-10-4-3-5-11-21)36(22-12-8-9-20(31)17-22)28(37)19-35-26-14-7-6-13-25(26)33-34-35/h6-9,12-18,21,29H,3-5,10-11,19H2,1-2H3,(H,32,38)/t29-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 545.62 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98102497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).