N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide

C26H31F3N2O6 — CID 162544695

About N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide

N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide (PubChem CID 162544695) has the molecular formula C26H31F3N2O6 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
• PubChem CID: 162544695
• Molecular Formula: C26H31F3N2O6
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
• SMILES: COc1ccc(OCCC(=O)N[C@H](CN2CCC[C@H]2C(F)(F)F)C(O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C26H31F3N2O6/c1-34-18-5-7-19(8-6-18)35-12-10-24(32)30-20(16-31-11-2-3-23(31)26(27,28)29)25(33)17-4-9-21-22(15-17)37-14-13-36-21/h4-9,15,20,23,25,33H,2-3,10-14,16H2,1H3,(H,30,32)/t20-,23+,25?/m1/s1
• InChIKey: KEQPUQJLWUKYIE-HHDGPCQCSA-N
• XLogP: 3.48
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The IUPAC name of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide (CID 162544695) is N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide.

What is the SMILES notation for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The canonical SMILES for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide is COc1ccc(OCCC(=O)N[C@H](CN2CCC[C@H]2C(F)(F)F)C(O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The InChIKey is KEQPUQJLWUKYIE-HHDGPCQCSA-N. The full InChI is InChI=1S/C26H31F3N2O6/c1-34-18-5-7-19(8-6-18)35-12-10-24(32)30-20(16-31-11-2-3-23(31)26(27,28)29)25(33)17-4-9-21-22(15-17)37-14-13-36-21/h4-9,15,20,23,25,33H,2-3,10-14,16H2,1H3,(H,30,32)/t20-,23+,25?/m1/s1.

What are the key properties of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?

N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide has a molecular weight of 524.54 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide is sourced from PubChem (CID 162544695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).