(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide

C28H29FN2O4S — CID 1167860

About (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide

(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide (PubChem CID 1167860) has the molecular formula C28H29FN2O4S and a molecular weight of 508.62 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 1167860
• Molecular Formula: C28H29FN2O4S
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.18
• IUPAC Name: (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
• SMILES: O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H29FN2O4S/c29-20-10-8-19(9-11-20)27(28(33)30-21-5-2-1-3-6-21)31(26(32)18-23-7-4-16-36-23)22-12-13-24-25(17-22)35-15-14-34-24/h4,7-13,16-17,21,27H,1-3,5-6,14-15,18H2,(H,30,33)/t27-/m1/s1
• InChIKey: BALUBPFXIAVBNF-HHHXNRCGSA-N
• XLogP: 5.42
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide (CID 1167860) is (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide is O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide?

The InChIKey is BALUBPFXIAVBNF-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29FN2O4S/c29-20-10-8-19(9-11-20)27(28(33)30-21-5-2-1-3-6-21)31(26(32)18-23-7-4-16-36-23)22-12-13-24-25(17-22)35-15-14-34-24/h4,7-13,16-17,21,27H,1-3,5-6,14-15,18H2,(H,30,33)/t27-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide?

(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 508.62 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1167860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).