(2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C₁₀₁H₁₀₂ClF₆N₁₁O₁₄S₂ — CID 158024819

About (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

(2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 158024819) has the molecular formula C₁₀₁H₁₀₂ClF₆N₁₁O₁₄S₂ and a molecular weight of 1907.56 g/mol. Its IUPAC name is (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• PubChem CID: 158024819
• Molecular Formula: C₁₀₁H₁₀₂ClF₆N₁₁O₁₄S₂
• Molecular Weight: 1907.56 g/mol
• Exact Mass: 1905.66
• IUPAC Name: (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• SMILES: CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cn1.CCS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.CCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(CN(C)C)ccc2-n2cccc23)cc1OC.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)CC1
• InChI: InChI=1S/C28H33N3O3.C25H24F3N3O3.C25H23F3N2O4S.C23H22ClN3O4S/c1-5-21-9-10-22(18-24(21)33-4)27(32)30-15-12-28(13-16-30)26-7-6-14-31(26)23-11-8-20(19-29(2)3)17-25(23)34-28;1-23(2,33)19-8-7-16(15-29-19)22(32)30-13-11-24(12-14-30)20-9-10-21(25(26,27)28)31(20)17-5-3-4-6-18(17)34-24;1-2-35(32,33)18-9-7-17(8-10-18)23(31)29-15-13-24(14-16-29)21-11-12-22(25(26,27)28)30(21)19-5-3-4-6-20(19)34-24;1-26-21-17-5-3-4-6-20(17)31-23(18(21)14-25-26)9-11-27(12-10-23)22(28)16-8-7-15(13-19(16)24)32(2,29)30/h6-11,14,17-18H,5,12-13,15-16,19H2,1-4H3;3-10,15,33H,11-14H2,1-2H3;3-12H,2,13-16H2,1H3;3-8,13-14H,9-12H2,1-2H3
• InChIKey: FGLZYHRYYFNULZ-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 264.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.56
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The IUPAC name of (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 158024819) is (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

What is the SMILES notation for (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The canonical SMILES for (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cn1.CCS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.CCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(CN(C)C)ccc2-n2cccc23)cc1OC.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)CC1.

What is the InChIKey of (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The InChIKey is FGLZYHRYYFNULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3.C25H24F3N3O3.C25H23F3N2O4S.C23H22ClN3O4S/c1-5-21-9-10-22(18-24(21)33-4)27(32)30-15-12-28(13-16-30)26-7-6-14-31(26)23-11-8-20(19-29(2)3)17-25(23)34-28;1-23(2,33)19-8-7-16(15-29-19)22(32)30-13-11-24(12-14-30)20-9-10-21(25(26,27)28)31(20)17-5-3-4-6-18(17)34-24;1-2-35(32,33)18-9-7-17(8-10-18)23(31)29-15-13-24(14-16-29)21-11-12-22(25(26,27)28)30(21)19-5-3-4-6-20(19)34-24;1-26-21-17-5-3-4-6-20(17)31-23(18(21)14-25-26)9-11-27(12-10-23)22(28)16-8-7-15(13-19(16)24)32(2,29)30/h6-11,14,17-18H,5,12-13,15-16,19H2,1-4H3;3-10,15,33H,11-14H2,1-2H3;3-12H,2,13-16H2,1H3;3-8,13-14H,9-12H2,1-2H3.

What are the key properties of (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

(2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 1907.56 g/mol, XLogP of 17.76, 12 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[7'-[(dimethylamino)methyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone;(4-ethylsulfonylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 158024819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158024819 — identifiers, structure, computed properties (public domain)

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