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

C29H32FN5O4 — CID 98102633

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (PubChem CID 98102633) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
• PubChem CID: 98102633
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
• SMILES: CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1OC
• InChI: InChI=1S/C29H32FN5O4/c1-6-39-24-16-15-19(17-25(24)38-5)27(28(37)31-29(2,3)4)35(22-13-9-7-11-20(22)30)26(36)18-34-23-14-10-8-12-21(23)32-33-34/h7-17,27H,6,18H2,1-5H3,(H,31,37)/t27-/m1/s1
• InChIKey: QQPCOILCMVDUAV-HHHXNRCGSA-N
• XLogP: 4.67
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.67
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]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (CID 98102633) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.

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

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1OC.

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

The InChIKey is QQPCOILCMVDUAV-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-6-39-24-16-15-19(17-25(24)38-5)27(28(37)31-29(2,3)4)35(22-13-9-7-11-20(22)30)26(36)18-34-23-14-10-8-12-21(23)32-33-34/h7-17,27H,6,18H2,1-5H3,(H,31,37)/t27-/m1/s1.

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide has a molecular weight of 533.60 g/mol, XLogP of 4.67, 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]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 98102633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).