(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide

C32H35F3N4O5 — CID 98099562

About (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide (PubChem CID 98099562) has the molecular formula C32H35F3N4O5 and a molecular weight of 612.65 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
• PubChem CID: 98099562
• Molecular Formula: C32H35F3N4O5
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.26
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
• InChI: InChI=1S/C32H35F3N4O5/c1-42-23-13-11-21(12-14-23)29(31(41)36-22-6-2-3-7-22)38(17-20-10-15-26-27(16-20)44-19-43-26)28(40)18-39-25-9-5-4-8-24(25)30(37-39)32(33,34)35/h10-16,22,29H,2-9,17-19H2,1H3,(H,36,41)/t29-/m1/s1
• InChIKey: GEJKWPPINIPJRH-GDLZYMKVSA-N
• XLogP: 5.35
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide (CID 98099562) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.

What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide?

The InChIKey is GEJKWPPINIPJRH-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H35F3N4O5/c1-42-23-13-11-21(12-14-23)29(31(41)36-22-6-2-3-7-22)38(17-20-10-15-26-27(16-20)44-19-43-26)28(40)18-39-25-9-5-4-8-24(25)30(37-39)32(33,34)35/h10-16,22,29H,2-9,17-19H2,1H3,(H,36,41)/t29-/m1/s1.

What are the key properties of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide?

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 612.65 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98099562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).