N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen

C77H79F6N11O10S — CID 160712001

About N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen

N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen (PubChem CID 160712001) has the molecular formula C77H79F6N11O10S and a molecular weight of 1464.60 g/mol. Its IUPAC name is N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen
• PubChem CID: 160712001
• Molecular Formula: C77H79F6N11O10S
• Molecular Weight: 1464.60 g/mol
• Exact Mass: 1463.56
• IUPAC Name: N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen
• SMILES: CCNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2nn(CC(F)(F)F)cc23)ccc1OCCC(C)C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cn3ccccc3n2)CC1.[H][H]
• InChI: InChI=1S/C29H32F3N3O4.C25H24F3N3O4S.C23H21N5O2.H2/c1-19(2)10-15-38-24-9-8-20(16-25(24)37-3)27(36)34-13-11-28(12-14-34)22-17-35(18-29(30,31)32)33-26(22)21-6-4-5-7-23(21)39-28;1-2-29-36(33,34)18-9-7-17(8-10-18)23(32)30-15-13-24(14-16-30)21-11-12-22(25(26,27)28)31(21)19-5-3-4-6-20(19)35-24;1-26-21-16-6-2-3-7-19(16)30-23(17(21)14-24-26)9-12-27(13-10-23)22(29)18-15-28-11-5-4-8-20(28)25-18;/h4-9,16-17,19H,10-15,18H2,1-3H3;3-12,29H,2,13-16H2,1H3;2-8,11,14-15H,9-10,12-13H2,1H3;1H
• InChIKey: RRZDLIZKHIPIFQ-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 211.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.60
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

The IUPAC name of N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen (CID 160712001) is N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen.

What is the SMILES notation for N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

The canonical SMILES for N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen is CCNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2nn(CC(F)(F)F)cc23)ccc1OCCC(C)C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cn3ccccc3n2)CC1.[H][H].

What is the InChIKey of N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

The InChIKey is RRZDLIZKHIPIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4.C25H24F3N3O4S.C23H21N5O2.H2/c1-19(2)10-15-38-24-9-8-20(16-25(24)37-3)27(36)34-13-11-28(12-14-34)22-17-35(18-29(30,31)32)33-26(22)21-6-4-5-7-23(21)39-28;1-2-29-36(33,34)18-9-7-17(8-10-18)23(32)30-15-13-24(14-16-30)21-11-12-22(25(26,27)28)31(21)19-5-3-4-6-20(19)35-24;1-26-21-16-6-2-3-7-19(16)30-23(17(21)14-24-26)9-12-27(13-10-23)22(29)18-15-28-11-5-4-8-20(28)25-18;/h4-9,16-17,19H,10-15,18H2,1-3H3;3-12,29H,2,13-16H2,1H3;2-8,11,14-15H,9-10,12-13H2,1H3;1H.

What are the key properties of N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen has a molecular weight of 1464.60 g/mol, XLogP of 13.89, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;imidazo[1,2-a]pyridin-2-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[2-(2,2,2-trifluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone;molecular hydrogen is sourced from PubChem (CID 160712001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).