1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

C124H141ClF21N17O17S2 — CID 159827631

About 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 159827631) has the molecular formula C124H141ClF21N17O17S2 and a molecular weight of 2640.14 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 159827631
• Molecular Formula: C124H141ClF21N17O17S2
• Molecular Weight: 2640.14 g/mol
• Exact Mass: 2637.95
• IUPAC Name: 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cc(F)ccc3[nH]2)CC1)C(F)(F)F.CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3ccc(F)cc3s2)CC1)C(F)(F)F.CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cccc(Cl)c3s2)CC1)C(F)(F)F.CC(OC(=O)N1CCC2(CCN(Cc3ccnnc3)C2)CC1)C(F)(F)F.Cc1c(C(=O)N2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)[nH]c2ccc(F)cc12.Cc1cccc2cc(C(=O)N3CCCC34CCN(C(=O)OC(C)C(F)(F)F)CC4)[nH]c12
• InChI: InChI=1S/C22H25F4N3O3.C22H26F3N3O3.C21H22ClF3N2O3S.C21H23F4N3O3.C21H22F4N2O3S.C17H23F3N4O2/c1-13-16-12-15(23)4-5-17(16)27-18(13)19(30)29-9-3-6-21(29)7-10-28(11-8-21)20(31)32-14(2)22(24,25)26;1-14-5-3-6-16-13-17(26-18(14)16)19(29)28-10-4-7-21(28)8-11-27(12-9-21)20(30)31-15(2)22(23,24)25;1-13(21(23,24)25)30-19(29)26-10-7-20(8-11-26)6-3-9-27(20)18(28)16-12-14-4-2-5-15(22)17(14)31-16;1-13(21(23,24)25)31-19(30)27-9-6-20(7-10-27)5-2-8-28(20)18(29)17-12-14-11-15(22)3-4-16(14)26-17;1-13(21(23,24)25)30-19(29)26-9-6-20(7-10-26)5-2-8-27(20)18(28)17-11-14-3-4-15(22)12-16(14)31-17;1-13(17(18,19)20)26-15(25)24-8-4-16(5-9-24)3-7-23(12-16)11-14-2-6-21-22-10-14/h4-5,12,14,27H,3,6-11H2,1-2H3;3,5-6,13,15,26H,4,7-12H2,1-2H3;2,4-5,12-13H,3,6-11H2,1H3;3-4,11-13,26H,2,5-10H2,1H3;3-4,11-13H,2,5-10H2,1H3;2,6,10,13H,3-5,7-9,11-12H2,1H3
• InChIKey: NNAWSRQIJOVHOP-UHFFFAOYSA-N
• XLogP: 27.64
• TPSA: 355.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2640.14
LogP ≤ 5	27.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 159827631) is 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cc(F)ccc3[nH]2)CC1)C(F)(F)F.CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3ccc(F)cc3s2)CC1)C(F)(F)F.CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cccc(Cl)c3s2)CC1)C(F)(F)F.CC(OC(=O)N1CCC2(CCN(Cc3ccnnc3)C2)CC1)C(F)(F)F.Cc1c(C(=O)N2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)[nH]c2ccc(F)cc12.Cc1cccc2cc(C(=O)N3CCCC34CCN(C(=O)OC(C)C(F)(F)F)CC4)[nH]c12.

What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is NNAWSRQIJOVHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O3.C22H26F3N3O3.C21H22ClF3N2O3S.C21H23F4N3O3.C21H22F4N2O3S.C17H23F3N4O2/c1-13-16-12-15(23)4-5-17(16)27-18(13)19(30)29-9-3-6-21(29)7-10-28(11-8-21)20(31)32-14(2)22(24,25)26;1-14-5-3-6-16-13-17(26-18(14)16)19(29)28-10-4-7-21(28)8-11-27(12-9-21)20(30)31-15(2)22(23,24)25;1-13(21(23,24)25)30-19(29)26-10-7-20(8-11-26)6-3-9-27(20)18(28)16-12-14-4-2-5-15(22)17(14)31-16;1-13(21(23,24)25)31-19(30)27-9-6-20(7-10-27)5-2-8-28(20)18(29)17-12-14-11-15(22)3-4-16(14)26-17;1-13(21(23,24)25)30-19(29)26-9-6-20(7-10-26)5-2-8-27(20)18(28)17-11-14-3-4-15(22)12-16(14)31-17;1-13(17(18,19)20)26-15(25)24-8-4-16(5-9-24)3-7-23(12-16)11-14-2-6-21-22-10-14/h4-5,12,14,27H,3,6-11H2,1-2H3;3,5-6,13,15,26H,4,7-12H2,1-2H3;2,4-5,12-13H,3,6-11H2,1H3;3-4,11-13,26H,2,5-10H2,1H3;3-4,11-13H,2,5-10H2,1H3;2,6,10,13H,3-5,7-9,11-12H2,1H3.

What are the key properties of 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?

1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 2640.14 g/mol, XLogP of 27.64, 13 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(6-fluoro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(7-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 2-(pyridazin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 159827631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).