(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal

C64H90F6N12O7S2 — CID 167708644

About (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal

(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal (PubChem CID 167708644) has the molecular formula C64H90F6N12O7S2 and a molecular weight of 1317.62 g/mol. Its IUPAC name is (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal.

Molecular Properties

• Compound Name: (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal
• PubChem CID: 167708644
• Molecular Formula: C64H90F6N12O7S2
• Molecular Weight: 1317.62 g/mol
• Exact Mass: 1316.64
• IUPAC Name: (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal
• SMILES: CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(C3CCN(CCC(F)(F)F)CC3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(C3CCNCC3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.O=CCC(F)(F)F
• InChI: InChI=1S/C32H45F3N6O3S.C29H42N6O3S.C3H3F3O/c1-30(2,3)25-12-10-23-28(37-25)41-20-21(19-31(41,4)5)9-11-24(22-13-16-40(17-14-22)18-15-32(33,34)35)36-26-7-6-8-27(38-26)45(43,44)39-29(23)42;1-28(2,3)23-12-10-21-26(32-23)35-18-19(17-29(35,4)5)9-11-22(20-13-15-30-16-14-20)31-24-7-6-8-25(33-24)39(37,38)34-27(21)36;4-3(5,6)1-2-7/h6-8,10,12,21-22,24H,9,11,13-20H2,1-5H3,(H,36,38)(H,39,42);6-8,10,12,19-20,22,30H,9,11,13-18H2,1-5H3,(H,31,33)(H,34,36);2H,1H2/t21-,24?;19-,22?;/m00./s1
• InChIKey: ZMIYYENRIPDOED-AYCVSOEZSA-N
• XLogP: 10.95
• TPSA: 240.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.62
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal?

The IUPAC name of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal (CID 167708644) is (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal.

What is the SMILES notation for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal?

The canonical SMILES for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal is CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(C3CCN(CCC(F)(F)F)CC3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(C3CCNCC3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.O=CCC(F)(F)F.

What is the InChIKey of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal?

The InChIKey is ZMIYYENRIPDOED-AYCVSOEZSA-N. The full InChI is InChI=1S/C32H45F3N6O3S.C29H42N6O3S.C3H3F3O/c1-30(2,3)25-12-10-23-28(37-25)41-20-21(19-31(41,4)5)9-11-24(22-13-16-40(17-14-22)18-15-32(33,34)35)36-26-7-6-8-27(38-26)45(43,44)39-29(23)42;1-28(2,3)23-12-10-21-26(32-23)35-18-19(17-29(35,4)5)9-11-22(20-13-15-30-16-14-20)31-24-7-6-8-25(33-24)39(37,38)34-27(21)36;4-3(5,6)1-2-7/h6-8,10,12,21-22,24H,9,11,13-20H2,1-5H3,(H,36,38)(H,39,42);6-8,10,12,19-20,22,30H,9,11,13-18H2,1-5H3,(H,31,33)(H,34,36);2H,1H2/t21-,24?;19-,22?;/m00./s1.

What are the key properties of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal?

(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal has a molecular weight of 1317.62 g/mol, XLogP of 10.95, 5 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-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;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-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;3,3,3-trifluoropropanal is sourced from PubChem (CID 167708644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).