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

C27H34F3N3O2 — CID 58588800

IUPAC[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCNCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C27H34F3N3O2/c1-17-18(2)25(35-13-5-12-31-4)11-10-24(17)19(3)32-15-23-14-22(32)16-33(23)26(34)20-6-8-21(9-7-20)27(28,29)30/h6-11,19,22-23,31H,5,12-16H2,1-4H3/t19-,22+,23+/m0/s1
InChIKeyAWTREJSAOIFOIU-WWPVKYPJSA-N
MW489.58 g/mol
LogP4.97
Rot. Bonds8

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

[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58588800) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58588800
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCNCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C27H34F3N3O2/c1-17-18(2)25(35-13-5-12-31-4)11-10-24(17)19(3)32-15-23-14-22(32)16-33(23)26(34)20-6-8-21(9-7-20)27(28,29)30/h6-11,19,22-23,31H,5,12-16H2,1-4H3/t19-,22+,23+/m0/s1
InChIKeyAWTREJSAOIFOIU-WWPVKYPJSA-N
XLogP4.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58588800) is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is CNCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is AWTREJSAOIFOIU-WWPVKYPJSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-17-18(2)25(35-13-5-12-31-4)11-10-24(17)19(3)32-15-23-14-22(32)16-33(23)26(34)20-6-8-21(9-7-20)27(28,29)30/h6-11,19,22-23,31H,5,12-16H2,1-4H3/t19-,22+,23+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 489.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58588800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).