[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C55H70F6N8O5 — CID 158651132

About [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 158651132) has the molecular formula C55H70F6N8O5 and a molecular weight of 1037.20 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 158651132
• Molecular Formula: C55H70F6N8O5
• Molecular Weight: 1037.20 g/mol
• Exact Mass: 1036.54
• IUPAC Name: [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: CNCCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C.Cc1c(OCCCN2CC[C@@H](O)C2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
• InChI: InChI=1S/C29H37F3N4O3.C26H33F3N4O2/c1-18-19(2)27(39-12-4-10-34-11-9-24(37)17-34)8-6-25(18)20(3)35-15-23-13-22(35)16-36(23)28(38)26-7-5-21(14-33-26)29(30,31)32;1-16-17(2)24(35-11-5-10-30-4)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-31-23)26(27,28)29/h5-8,14,20,22-24,37H,4,9-13,15-17H2,1-3H3;6-9,13,18,20-21,30H,5,10-12,14-15H2,1-4H3/t20-,22-,23-,24+;18-,20-,21-/m00/s1
• InChIKey: IBOKSWIMGQGBOK-NFIFMLMBSA-N
• XLogP: 8.58
• TPSA: 126.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.20
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 158651132) is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is CNCCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C.Cc1c(OCCCN2CC[C@@H](O)C2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.

What is the InChIKey of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is IBOKSWIMGQGBOK-NFIFMLMBSA-N. The full InChI is InChI=1S/C29H37F3N4O3.C26H33F3N4O2/c1-18-19(2)27(39-12-4-10-34-11-9-24(37)17-34)8-6-25(18)20(3)35-15-23-13-22(35)16-36(23)28(38)26-7-5-21(14-33-26)29(30,31)32;1-16-17(2)24(35-11-5-10-30-4)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-31-23)26(27,28)29/h5-8,14,20,22-24,37H,4,9-13,15-17H2,1-3H3;6-9,13,18,20-21,30H,5,10-12,14-15H2,1-4H3/t20-,22-,23-,24+;18-,20-,21-/m00/s1.

What are the key properties of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 1037.20 g/mol, XLogP of 8.58, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 158651132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).