3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

C₇₃H₉₄BBrF₄N₁₀O₈ — CID 159215143

About 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 159215143) has the molecular formula C₇₃H₉₄BBrF₄N₁₀O₈ and a molecular weight of 1406.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 159215143
• Molecular Formula: C₇₃H₉₄BBrF₄N₁₀O₈
• Molecular Weight: 1406.32 g/mol
• Exact Mass: 1404.65
• IUPAC Name: 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC2CCC(F)(F)CC2)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(CC2CCC(F)(F)CC2)CC3)c1
• InChI: InChI=1S/C31H37F2N5O2.C28H34BrF2N3O2.C14H23BN2O4/c1-40-28-4-2-3-24(17-28)21-38-29(39)37(27-7-5-25(6-8-27)26-18-34-35-19-26)22-30(38)13-15-36(16-14-30)20-23-9-11-31(32,33)12-10-23;1-36-25-4-2-3-22(17-25)19-34-26(35)33(24-7-5-23(29)6-8-24)20-27(34)13-15-32(16-14-27)18-21-9-11-28(30,31)12-10-21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-8,17-19,23H,9-16,20-22H2,1H3,(H,34,35);2-8,17,21H,9-16,18-20H2,1H3;8-9H,1-7H3
• InChIKey: KQYVYENWZSYVFS-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 163.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.32
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 159215143) is 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC2CCC(F)(F)CC2)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(CC2CCC(F)(F)CC2)CC3)c1.

What is the InChIKey of 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is KQYVYENWZSYVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O2.C28H34BrF2N3O2.C14H23BN2O4/c1-40-28-4-2-3-24(17-28)21-38-29(39)37(27-7-5-25(6-8-27)26-18-34-35-19-26)22-30(38)13-15-36(16-14-30)20-23-9-11-31(32,33)12-10-23;1-36-25-4-2-3-22(17-25)19-34-26(35)33(24-7-5-23(29)6-8-24)20-27(34)13-15-32(16-14-27)18-21-9-11-28(30,31)12-10-21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-8,17-19,23H,9-16,20-22H2,1H3,(H,34,35);2-8,17,21H,9-16,18-20H2,1H3;8-9H,1-7H3.

What are the key properties of 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1406.32 g/mol, XLogP of 14.71, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-[(4,4-difluorocyclohexyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 159215143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159215143 — identifiers, structure, computed properties (public domain)

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