(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide

C28H28F2N2O5 — CID 92994496

About (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide (PubChem CID 92994496) has the molecular formula C28H28F2N2O5 and a molecular weight of 510.54 g/mol. Its IUPAC name is (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide
• PubChem CID: 92994496
• Molecular Formula: C28H28F2N2O5
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.20
• IUPAC Name: (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide
• SMILES: O=C(Nc1ccccc1F)[C@H](CN(Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1)Oc1cccc(F)c1
• InChI: InChI=1S/C28H28F2N2O5/c29-20-5-3-6-21(14-20)37-27(28(33)31-24-9-2-1-8-23(24)30)17-32(16-22-7-4-12-34-22)15-19-10-11-25-26(13-19)36-18-35-25/h1-3,5-6,8-11,13-14,22,27H,4,7,12,15-18H2,(H,31,33)/t22-,27-/m0/s1
• InChIKey: CPCDVEWQORVTOI-CUNXSJBXSA-N
• XLogP: 4.76
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide?

The IUPAC name of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide (CID 92994496) is (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide.

What is the SMILES notation for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide?

The canonical SMILES for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide is O=C(Nc1ccccc1F)[C@H](CN(Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1)Oc1cccc(F)c1.

What is the InChIKey of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide?

The InChIKey is CPCDVEWQORVTOI-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H28F2N2O5/c29-20-5-3-6-21(14-20)37-27(28(33)31-24-9-2-1-8-23(24)30)17-32(16-22-7-4-12-34-22)15-19-10-11-25-26(13-19)36-18-35-25/h1-3,5-6,8-11,13-14,22,27H,4,7,12,15-18H2,(H,31,33)/t22-,27-/m0/s1.

What are the key properties of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide?

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide has a molecular weight of 510.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 92994496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).