(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide

C28H30FN5O3 — CID 25457179

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide (PubChem CID 25457179) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 25457179
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)c(F)c2)c1
• InChI: InChI=1S/C28H30FN5O3/c1-18-13-14-20(16-22(18)29)34(25(35)17-33-24-12-7-6-11-23(24)31-32-33)26(27(36)30-28(2,3)4)19-9-8-10-21(15-19)37-5/h6-16,26H,17H2,1-5H3,(H,30,36)/t26-/m1/s1
• InChIKey: JQMWMSBYBWPSKK-AREMUKBSSA-N
• XLogP: 4.58
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide (CID 25457179) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide is COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)c(F)c2)c1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

The InChIKey is JQMWMSBYBWPSKK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-18-13-14-20(16-22(18)29)34(25(35)17-33-24-12-7-6-11-23(24)31-32-33)26(27(36)30-28(2,3)4)19-9-8-10-21(15-19)37-5/h6-16,26H,17H2,1-5H3,(H,30,36)/t26-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 503.58 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 25457179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).