1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea

C27H31F3N4O5 — CID 54647144

About 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 54647144) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 54647144
• Molecular Formula: C27H31F3N4O5
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)Nc5ccc(C(F)(F)F)cc5)ccc4O[C@H]3[C@H](CO)O2)CC1
• InChI: InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21+,23+,25-/m1/s1
• InChIKey: CWTFRDOIHJRUHI-IQKBUIRBSA-N
• XLogP: 3.51
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 54647144) is 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea is CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)Nc5ccc(C(F)(F)F)cc5)ccc4O[C@H]3[C@H](CO)O2)CC1.

What is the InChIKey of 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is CWTFRDOIHJRUHI-IQKBUIRBSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21+,23+,25-/m1/s1.

What are the key properties of 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 548.56 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 54647144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).