[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen

C80H80ClF3N10O11S3 — CID 159021045

About [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen

[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen (PubChem CID 159021045) has the molecular formula C80H80ClF3N10O11S3 and a molecular weight of 1546.23 g/mol. Its IUPAC name is [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen
• PubChem CID: 159021045
• Molecular Formula: C80H80ClF3N10O11S3
• Molecular Weight: 1546.23 g/mol
• Exact Mass: 1544.48
• IUPAC Name: [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen
• SMILES: Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(Cl)cc2CCc2cccs2)CC1.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NCCCO)cc2)CC1.O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].[H][H]
• InChI: InChI=1S/C28H26ClN3O2S.C26H24F3N3O4S.C26H26N4O5S.2H2/c1-31-26-23-6-2-3-7-25(23)34-28(24(26)18-30-31)12-14-32(15-13-28)27(33)22-11-9-20(29)17-19(22)8-10-21-5-4-16-35-21;27-26(28,29)23-12-11-22-25(36-21-4-2-1-3-20(21)32(22)23)13-15-31(16-14-25)24(33)17-5-9-19(10-6-17)37(34,35)30-18-7-8-18;27-18-20-8-11-24-26(35-23-5-2-1-4-22(23)30(20)24)12-15-29(16-13-26)25(32)19-6-9-21(10-7-19)36(33,34)28-14-3-17-31;;/h2-7,9,11,16-18H,8,10,12-15H2,1H3;1-6,9-12,18,30H,7-8,13-16H2;1-2,4-11,28,31H,3,12-17H2;2*1H
• InChIKey: JTRXMCCBJHHZMK-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 252.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1546.23
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen?

The IUPAC name of [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen (CID 159021045) is [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen?

The canonical SMILES for [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(Cl)cc2CCc2cccs2)CC1.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NCCCO)cc2)CC1.O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].[H][H].

What is the InChIKey of [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen?

The InChIKey is JTRXMCCBJHHZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2S.C26H24F3N3O4S.C26H26N4O5S.2H2/c1-31-26-23-6-2-3-7-25(23)34-28(24(26)18-30-31)12-14-32(15-13-28)27(33)22-11-9-20(29)17-19(22)8-10-21-5-4-16-35-21;27-26(28,29)23-12-11-22-25(36-21-4-2-1-3-20(21)32(22)23)13-15-31(16-14-25)24(33)17-5-9-19(10-6-17)37(34,35)30-18-7-8-18;27-18-20-8-11-24-26(35-23-5-2-1-4-22(23)30(20)24)12-15-29(16-13-26)25(32)19-6-9-21(10-7-19)36(33,34)28-14-3-17-31;;/h2-7,9,11,16-18H,8,10,12-15H2,1H3;1-6,9-12,18,30H,7-8,13-16H2;1-2,4-11,28,31H,3,12-17H2;2*1H.

What are the key properties of [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen?

[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen has a molecular weight of 1546.23 g/mol, XLogP of 13.60, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-(2-thiophen-2-ylethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(3-hydroxypropyl)benzenesulfonamide;N-cyclopropyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159021045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).