1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C40H50F4N6O9S2 — CID 137403093

About 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 137403093) has the molecular formula C40H50F4N6O9S2 and a molecular weight of 899.00 g/mol. Its IUPAC name is 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

• Compound Name: 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
• PubChem CID: 137403093
• Molecular Formula: C40H50F4N6O9S2
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.30
• IUPAC Name: 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
• SMILES: CC(=O)N1CCC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CC(CC(C)c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CCN(CC(F)(F)F)C(=O)C2)C4)CCC3)CC1=O
• InChI: InChI=1S/C40H50F4N6O9S2/c1-21(2)31-16-27(41)17-32(37(31)46-39(55)48-60(56,57)28-8-10-49(34(52)18-28)20-40(42,43)44)22(3)12-24-13-26-15-25-6-5-7-30(25)36(33(26)14-24)45-38(54)47-61(58,59)29-9-11-50(23(4)51)35(53)19-29/h15-17,21-22,24,28-29H,5-14,18-20H2,1-4H3,(H2,45,47,54)(H2,46,48,55)
• InChIKey: JQAIRDGCEASZAG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 208.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.00
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

The IUPAC name of 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 137403093) is 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

What is the SMILES notation for 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

The canonical SMILES for 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is CC(=O)N1CCC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CC(CC(C)c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CCN(CC(F)(F)F)C(=O)C2)C4)CCC3)CC1=O.

What is the InChIKey of 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

The InChIKey is JQAIRDGCEASZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F4N6O9S2/c1-21(2)31-16-27(41)17-32(37(31)46-39(55)48-60(56,57)28-8-10-49(34(52)18-28)20-40(42,43)44)22(3)12-24-13-26-15-25-6-5-7-30(25)36(33(26)14-24)45-38(54)47-61(58,59)29-9-11-50(23(4)51)35(53)19-29/h15-17,21-22,24,28-29H,5-14,18-20H2,1-4H3,(H2,45,47,54)(H2,46,48,55).

What are the key properties of 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 899.00 g/mol, XLogP of 5.34, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 137403093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).