[(1S,4S)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C27H35F3N4O3 — CID 90863539

About [(1S,4S)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(1S,4S)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 90863539) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)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-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 90863539
• Molecular Formula: C27H35F3N4O3
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.27
• IUPAC Name: [(1S,4S)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: Cc1c(OCCCNCCO)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
• InChI: InChI=1S/C27H35F3N4O3/c1-17-18(2)25(37-12-4-9-31-10-11-35)8-6-23(17)19(3)33-15-22-13-21(33)16-34(22)26(36)24-7-5-20(14-32-24)27(28,29)30/h5-8,14,19,21-22,31,35H,4,9-13,15-16H2,1-3H3/t19-,21-,22-/m0/s1
• InChIKey: MEZGQUFMUMWGIY-BVSLBCMMSA-N
• XLogP: 3.73
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[3-(2-hydroxyethylamino)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-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 90863539) is [(1S,4S)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)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-[4-[3-(2-hydroxyethylamino)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-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OCCCNCCO)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-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is MEZGQUFMUMWGIY-BVSLBCMMSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-17-18(2)25(37-12-4-9-31-10-11-35)8-6-23(17)19(3)33-15-22-13-21(33)16-34(22)26(36)24-7-5-20(14-32-24)27(28,29)30/h5-8,14,19,21-22,31,35H,4,9-13,15-16H2,1-3H3/t19-,21-,22-/m0/s1.

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

[(1S,4S)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 520.60 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 90863539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).