(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one

C58H77ClF6N14O8S2 — CID 158583962

About (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one

(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one (PubChem CID 158583962) has the molecular formula C58H77ClF6N14O8S2 and a molecular weight of 1311.92 g/mol. Its IUPAC name is (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one
• PubChem CID: 158583962
• Molecular Formula: C58H77ClF6N14O8S2
• Molecular Weight: 1311.92 g/mol
• Exact Mass: 1310.51
• IUPAC Name: (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one
• SMILES: CC(C)(CCN1CCNC1=O)C(F)(F)F.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CCC(C)(C)C(F)(F)F)C4=O)nc3N1C2
• InChI: InChI=1S/C29H38F3N7O4S.C20H24ClN5O3S.C9H15F3N2O/c1-27(2,29(30,31)32)12-14-37-15-16-38(26(37)41)22-11-10-20-24(35-22)39-18-19(17-28(39,3)4)7-6-13-33-21-8-5-9-23(34-21)44(42,43)36-25(20)40;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-8(2,9(10,11)12)3-5-14-6-4-13-7(14)15/h5,8-11,19H,6-7,12-18H2,1-4H3,(H,33,34)(H,36,40);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);3-6H2,1-2H3,(H,13,15)/t19-;13-;/m00./s1
• InChIKey: HTPCPQTXJQVIFO-OVNKVOPASA-N
• XLogP: 9.68
• TPSA: 264.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.92
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one?

The IUPAC name of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one (CID 158583962) is (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one.

What is the SMILES notation for (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one?

The canonical SMILES for (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one is CC(C)(CCN1CCNC1=O)C(F)(F)F.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CCC(C)(C)C(F)(F)F)C4=O)nc3N1C2.

What is the InChIKey of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one?

The InChIKey is HTPCPQTXJQVIFO-OVNKVOPASA-N. The full InChI is InChI=1S/C29H38F3N7O4S.C20H24ClN5O3S.C9H15F3N2O/c1-27(2,29(30,31)32)12-14-37-15-16-38(26(37)41)22-11-10-20-24(35-22)39-18-19(17-28(39,3)4)7-6-13-33-21-8-5-9-23(34-21)44(42,43)36-25(20)40;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-8(2,9(10,11)12)3-5-14-6-4-13-7(14)15/h5,8-11,19H,6-7,12-18H2,1-4H3,(H,33,34)(H,36,40);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);3-6H2,1-2H3,(H,13,15)/t19-;13-;/m00./s1.

What are the key properties of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one?

(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one has a molecular weight of 1311.92 g/mol, XLogP of 9.68, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-2-one is sourced from PubChem (CID 158583962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).