3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C137H159Cl7F18N20O19 — CID 158840270

About 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 158840270) has the molecular formula C137H159Cl7F18N20O19 and a molecular weight of 2980.03 g/mol. Its IUPAC name is 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 158840270
• Molecular Formula: C137H159Cl7F18N20O19
• Molecular Weight: 2980.03 g/mol
• Exact Mass: 2974.96
• IUPAC Name: 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC(C)n1cc(CN2CCC3(CCN(C(=O)OC(C)C(F)(F)F)CC3)C2)c(-c2cccc(C(=O)O)c2)n1.CC(C)n1cc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)c(-c2cccc(C(=O)O)c2)n1.CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cc(Cl)c(Cl)cc3[nH]2)CC1)C(F)(F)F.CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cc(Cl)cc(Cl)c3[nH]2)CC1)C(F)(F)F.CC(OC(=O)N1CCC2(CCCN2Cc2cc3cc(Cl)c(Cl)cc3[nH]2)CC1)C(F)(F)F.Cc1c(C(=O)N2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/2C26H33F3N4O4.C22H25ClF3N3O3.2C21H22Cl2F3N3O3.C21H24Cl2F3N3O2/c1-17(2)33-16-21(22(30-33)19-6-4-7-20(14-19)23(34)35)15-32-11-5-8-25(32)9-12-31(13-10-25)24(36)37-18(3)26(27,28)29;1-17(2)33-15-21(22(30-33)19-5-4-6-20(13-19)23(34)35)14-31-10-7-25(16-31)8-11-32(12-9-25)24(36)37-18(3)26(27,28)29;1-13-16-12-15(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;1-12(21(24,25)26)32-19(31)28-7-4-20(5-8-28)3-2-6-29(20)18(30)17-10-13-9-14(22)15(23)11-16(13)27-17;1-12(21(24,25)26)32-19(31)28-7-4-20(5-8-28)3-2-6-29(20)18(30)16-10-13-9-14(22)11-15(23)17(13)27-16;1-13(21(24,25)26)31-19(30)28-7-4-20(5-8-28)3-2-6-29(20)12-15-9-14-10-16(22)17(23)11-18(14)27-15/h4,6-7,14,16-18H,5,8-13,15H2,1-3H3,(H,34,35);4-6,13,15,17-18H,7-12,14,16H2,1-3H3,(H,34,35);4-5,12,14,27H,3,6-11H2,1-2H3;2*9-12,27H,2-8H2,1H3;9-11,13,27H,2-8,12H2,1H3
• InChIKey: IYDOUQPLJJKQHA-UHFFFAOYSA-N
• XLogP: 33.10
• TPSA: 421.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2980.03
LogP ≤ 5	33.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 158840270) is 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)n1cc(CN2CCC3(CCN(C(=O)OC(C)C(F)(F)F)CC3)C2)c(-c2cccc(C(=O)O)c2)n1.CC(C)n1cc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)c(-c2cccc(C(=O)O)c2)n1.CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cc(Cl)c(Cl)cc3[nH]2)CC1)C(F)(F)F.CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cc(Cl)cc(Cl)c3[nH]2)CC1)C(F)(F)F.CC(OC(=O)N1CCC2(CCCN2Cc2cc3cc(Cl)c(Cl)cc3[nH]2)CC1)C(F)(F)F.Cc1c(C(=O)N2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)[nH]c2ccc(Cl)cc12.

What is the InChIKey of 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is IYDOUQPLJJKQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H33F3N4O4.C22H25ClF3N3O3.2C21H22Cl2F3N3O3.C21H24Cl2F3N3O2/c1-17(2)33-16-21(22(30-33)19-6-4-7-20(14-19)23(34)35)15-32-11-5-8-25(32)9-12-31(13-10-25)24(36)37-18(3)26(27,28)29;1-17(2)33-15-21(22(30-33)19-5-4-6-20(13-19)23(34)35)14-31-10-7-25(16-31)8-11-32(12-9-25)24(36)37-18(3)26(27,28)29;1-13-16-12-15(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;1-12(21(24,25)26)32-19(31)28-7-4-20(5-8-28)3-2-6-29(20)18(30)17-10-13-9-14(22)15(23)11-16(13)27-17;1-12(21(24,25)26)32-19(31)28-7-4-20(5-8-28)3-2-6-29(20)18(30)16-10-13-9-14(22)11-15(23)17(13)27-16;1-13(21(24,25)26)31-19(30)28-7-4-20(5-8-28)3-2-6-29(20)12-15-9-14-10-16(22)17(23)11-18(14)27-15/h4,6-7,14,16-18H,5,8-13,15H2,1-3H3,(H,34,35);4-6,13,15,17-18H,7-12,14,16H2,1-3H3,(H,34,35);4-5,12,14,27H,3,6-11H2,1-2H3;2*9-12,27H,2-8H2,1H3;9-11,13,27H,2-8,12H2,1H3.

What are the key properties of 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 2980.03 g/mol, XLogP of 33.10, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-3-yl]benzoic acid;3-[1-propan-2-yl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]benzoic acid;1,1,1-trifluoropropan-2-yl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-(5,7-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 158840270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).