(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide

C29H31FN2O5 — CID 129426984

About (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide (PubChem CID 129426984) has the molecular formula C29H31FN2O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
• PubChem CID: 129426984
• Molecular Formula: C29H31FN2O5
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(NC(=O)[C@H](CN(Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)Oc2cccc(F)c2)cc1
• InChI: InChI=1S/C29H31FN2O5/c1-20-7-10-23(11-8-20)31-29(33)28(37-24-5-2-4-22(30)15-24)18-32(17-25-6-3-13-34-25)16-21-9-12-26-27(14-21)36-19-35-26/h2,4-5,7-12,14-15,25,28H,3,6,13,16-19H2,1H3,(H,31,33)/t25-,28+/m1/s1
• InChIKey: SRGHKSNBCVFOHT-NAKRPHOHSA-N
• XLogP: 4.93
• 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	506.57
LogP ≤ 5	4.93
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-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide?

The IUPAC name of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide (CID 129426984) is (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide.

What is the SMILES notation for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide?

The canonical SMILES for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@H](CN(Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)Oc2cccc(F)c2)cc1.

What is the InChIKey of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide?

The InChIKey is SRGHKSNBCVFOHT-NAKRPHOHSA-N. The full InChI is InChI=1S/C29H31FN2O5/c1-20-7-10-23(11-8-20)31-29(33)28(37-24-5-2-4-22(30)15-24)18-32(17-25-6-3-13-34-25)16-21-9-12-26-27(14-21)36-19-35-26/h2,4-5,7-12,14-15,25,28H,3,6,13,16-19H2,1H3,(H,31,33)/t25-,28+/m1/s1.

What are the key properties of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide?

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide has a molecular weight of 506.57 g/mol, XLogP of 4.93, 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-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 129426984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).