2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide

C29H26F5N3O5 — CID 54646295

About 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide (PubChem CID 54646295) has the molecular formula C29H26F5N3O5 and a molecular weight of 591.53 g/mol. Its IUPAC name is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
• PubChem CID: 54646295
• Molecular Formula: C29H26F5N3O5
• Molecular Weight: 591.53 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
• SMILES: O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F
• InChI: InChI=1S/C29H26F5N3O5/c30-17-3-7-23(31)15(9-17)13-35-26(39)12-20-11-22-21-10-19(6-8-24(21)42-27(22)25(14-38)41-20)37-28(40)36-18-4-1-16(2-5-18)29(32,33)34/h1-10,20,22,25,27,38H,11-14H2,(H,35,39)(H2,36,37,40)/t20-,22+,25-,27-/m0/s1
• InChIKey: ZUHKGHKDCFDVCR-BUZLNKNLSA-N
• XLogP: 5.33
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?

The IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide (CID 54646295) is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide is O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F.

What is the InChIKey of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?

The InChIKey is ZUHKGHKDCFDVCR-BUZLNKNLSA-N. The full InChI is InChI=1S/C29H26F5N3O5/c30-17-3-7-23(31)15(9-17)13-35-26(39)12-20-11-22-21-10-19(6-8-24(21)42-27(22)25(14-38)41-20)37-28(40)36-18-4-1-16(2-5-18)29(32,33)34/h1-10,20,22,25,27,38H,11-14H2,(H,35,39)(H2,36,37,40)/t20-,22+,25-,27-/m0/s1.

What are the key properties of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide has a molecular weight of 591.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 54646295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).