(3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C31H32FN3O5 — CID 1174182

About (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174182) has the molecular formula C31H32FN3O5 and a molecular weight of 545.61 g/mol. Its IUPAC name is (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174182
• Molecular Formula: C31H32FN3O5
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.23
• IUPAC Name: (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(=O)Nc1cccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1
• InChI: InChI=1S/C31H32FN3O5/c1-20(36)33-24-10-7-11-25(18-24)35(31(38)28-19-39-26-12-5-6-13-27(26)40-28)29(21-14-16-22(32)17-15-21)30(37)34-23-8-3-2-4-9-23/h5-7,10-18,23,28-29H,2-4,8-9,19H2,1H3,(H,33,36)(H,34,37)/t28-,29+/m1/s1
• InChIKey: RZGJVQICLCVYCP-WDYNHAJCSA-N
• XLogP: 5.15
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174182) is (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)Nc1cccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1.

What is the InChIKey of (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is RZGJVQICLCVYCP-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H32FN3O5/c1-20(36)33-24-10-7-11-25(18-24)35(31(38)28-19-39-26-12-5-6-13-27(26)40-28)29(21-14-16-22(32)17-15-21)30(37)34-23-8-3-2-4-9-23/h5-7,10-18,23,28-29H,2-4,8-9,19H2,1H3,(H,33,36)(H,34,37)/t28-,29+/m1/s1.

What are the key properties of (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).