[4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen

C₁₀₆H₁₀₆F₆N₁₀O₁₇S₂ — CID 158080021

About [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen

[4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen (PubChem CID 158080021) has the molecular formula C₁₀₆H₁₀₆F₆N₁₀O₁₇S₂ and a molecular weight of 1970.19 g/mol. Its IUPAC name is [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
• PubChem CID: 158080021
• Molecular Formula: C₁₀₆H₁₀₆F₆N₁₀O₁₇S₂
• Molecular Weight: 1970.19 g/mol
• Exact Mass: 1968.71
• IUPAC Name: [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
• SMILES: CC(C)(CO)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)ccc1OC(C)(C)C.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCC(C)=O.CS(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1C(F)(F)F.[H][H].[H][H]
• InChI: InChI=1S/C28H29N3O4.C27H27F3N2O5S.C26H26N2O5.C25H20F3N3O3S.2H2/c1-27(2,3)34-23-11-9-19(17-24(23)33-4)26(32)30-15-13-28(14-16-30)25-12-10-20(18-29)31(25)21-7-5-6-8-22(21)35-28;1-25(2,17-33)38(35,36)19-9-7-18(8-10-19)24(34)31-15-13-26(14-16-31)22-11-12-23(27(28,29)30)32(22)20-5-3-4-6-21(20)37-26;1-18(29)17-32-22-10-9-19(16-23(22)31-2)25(30)27-14-11-26(12-15-27)24-8-5-13-28(24)20-6-3-4-7-21(20)33-26;1-35(33)21-8-6-16(14-18(21)25(26,27)28)23(32)30-12-10-24(11-13-30)22-9-7-17(15-29)31(22)19-4-2-3-5-20(19)34-24;;/h5-12,17H,13-16H2,1-4H3;3-12,33H,13-17H2,1-2H3;3-10,13,16H,11-12,14-15,17H2,1-2H3;2-9,14H,10-13H2,1H3;2*1H
• InChIKey: FMVLYXIFEOYEDU-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 310.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.19
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The IUPAC name of [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen (CID 158080021) is [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen.

What is the SMILES notation for [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The canonical SMILES for [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen is CC(C)(CO)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)ccc1OC(C)(C)C.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCC(C)=O.CS(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1C(F)(F)F.[H][H].[H][H].

What is the InChIKey of [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The InChIKey is FMVLYXIFEOYEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4.C27H27F3N2O5S.C26H26N2O5.C25H20F3N3O3S.2H2/c1-27(2,3)34-23-11-9-19(17-24(23)33-4)26(32)30-15-13-28(14-16-30)25-12-10-20(18-29)31(25)21-7-5-6-8-22(21)35-28;1-25(2,17-33)38(35,36)19-9-7-18(8-10-19)24(34)31-15-13-26(14-16-31)22-11-12-23(27(28,29)30)32(22)20-5-3-4-6-21(20)37-26;1-18(29)17-32-22-10-9-19(16-23(22)31-2)25(30)27-14-11-26(12-15-27)24-8-5-13-28(24)20-6-3-4-7-21(20)33-26;1-35(33)21-8-6-16(14-18(21)25(26,27)28)23(32)30-12-10-24(11-13-30)22-9-7-17(15-29)31(22)19-4-2-3-5-20(19)34-24;;/h5-12,17H,13-16H2,1-4H3;3-12,33H,13-17H2,1-2H3;3-10,13,16H,11-12,14-15,17H2,1-2H3;2-9,14H,10-13H2,1H3;2*1H.

What are the key properties of [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

[4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen has a molecular weight of 1970.19 g/mol, XLogP of 18.72, 14 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-hydroxy-2-methylpropan-2-yl)sulfonylphenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[2-methoxy-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)phenoxy]propan-2-one;1-[4-methylsulfinyl-3-(trifluoromethyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen is sourced from PubChem (CID 158080021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158080021 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.