(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide

C88H87F18N9OS3 — CID 163785017

About (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide

(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide (PubChem CID 163785017) has the molecular formula C88H87F18N9OS3 and a molecular weight of 1724.89 g/mol. Its IUPAC name is (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide.

Molecular Properties

• Compound Name: (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide
• PubChem CID: 163785017
• Molecular Formula: C88H87F18N9OS3
• Molecular Weight: 1724.89 g/mol
• Exact Mass: 1723.59
• IUPAC Name: (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide
• SMILES: C=C[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12.CC[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CC[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12
• InChI: InChI=1S/C30H31F6N3OS.C29H29F6N3S.C29H27F6N3S/c1-2-18-15-39-8-6-19(18)10-27(39)25(23-5-7-37-26-4-3-17(16-40)9-24(23)26)14-28(41)38-22-12-20(29(31,32)33)11-21(13-22)30(34,35)36;2*1-2-17-16-38-10-8-18(17)11-26(38)24(22-7-9-36-25-6-4-3-5-23(22)25)15-27(39)37-21-13-19(28(30,31)32)12-20(14-21)29(33,34)35/h3-5,7,9,11-13,18-19,25,27,40H,2,6,8,10,14-16H2,1H3,(H,38,41);3-7,9,12-14,17-18,24,26H,2,8,10-11,15-16H2,1H3,(H,37,39);2-7,9,12-14,17-18,24,26H,1,8,10-11,15-16H2,(H,37,39)/t18-,19?,25-,27-;2*17-,18?,24-,26-/m000/s1
• InChIKey: MRUGYHRDKPPCRR-JFVKEPEGSA-N
• XLogP: 24.19
• TPSA: 104.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1724.89
LogP ≤ 5	24.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide?

The IUPAC name of (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide (CID 163785017) is (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide.

What is the SMILES notation for (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide?

The canonical SMILES for (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide is C=C[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12.CC[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CC[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12.

What is the InChIKey of (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide?

The InChIKey is MRUGYHRDKPPCRR-JFVKEPEGSA-N. The full InChI is InChI=1S/C30H31F6N3OS.C29H29F6N3S.C29H27F6N3S/c1-2-18-15-39-8-6-19(18)10-27(39)25(23-5-7-37-26-4-3-17(16-40)9-24(23)26)14-28(41)38-22-12-20(29(31,32)33)11-21(13-22)30(34,35)36;2*1-2-17-16-38-10-8-18(17)11-26(38)24(22-7-9-36-25-6-4-3-5-23(22)25)15-27(39)37-21-13-19(28(30,31)32)12-20(14-21)29(33,34)35/h3-5,7,9,11-13,18-19,25,27,40H,2,6,8,10,14-16H2,1H3,(H,38,41);3-7,9,12-14,17-18,24,26H,2,8,10-11,15-16H2,1H3,(H,37,39);2-7,9,12-14,17-18,24,26H,1,8,10-11,15-16H2,(H,37,39)/t18-,19?,25-,27-;2*17-,18?,24-,26-/m000/s1.

What are the key properties of (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide?

(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide has a molecular weight of 1724.89 g/mol, XLogP of 24.19, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide is sourced from PubChem (CID 163785017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).