N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide

C25H29F3N2O5 — CID 143866117

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide (PubChem CID 143866117) has the molecular formula C25H29F3N2O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
• PubChem CID: 143866117
• Molecular Formula: C25H29F3N2O5
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.20
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
• SMILES: O=C(CCOc1ccc(O)cc1)NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O5/c26-25(27,28)23-2-1-10-30(23)16-18(14-17-3-8-21-22(15-17)35-13-12-34-21)29-24(32)9-11-33-20-6-4-19(31)5-7-20/h3-8,15,18,23,31H,1-2,9-14,16H2,(H,29,32)
• InChIKey: ACQXUECVOXBJQF-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide (CID 143866117) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide.

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

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide is O=C(CCOc1ccc(O)cc1)NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1C(F)(F)F.

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

The InChIKey is ACQXUECVOXBJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5/c26-25(27,28)23-2-1-10-30(23)16-18(14-17-3-8-21-22(15-17)35-13-12-34-21)29-24(32)9-11-33-20-6-4-19(31)5-7-20/h3-8,15,18,23,31H,1-2,9-14,16H2,(H,29,32).

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide has a molecular weight of 494.51 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide is sourced from PubChem (CID 143866117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).