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

C30H38F3N3O2 — CID 58588705

IUPAC[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCN2CCCC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C30H38F3N3O2/c1-20-21(2)28(38-16-6-15-34-13-4-5-14-34)12-11-27(20)22(3)35-18-26-17-25(35)19-36(26)29(37)23-7-9-24(10-8-23)30(31,32)33/h7-12,22,25-26H,4-6,13-19H2,1-3H3/t22-,25+,26+/m0/s1
InChIKeyCEKHYWFOYRKWOT-HDYLNDSGSA-N
MW529.65 g/mol
LogP5.85
Rot. Bonds8

About [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58588705) has the molecular formula C30H38F3N3O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58588705
Molecular FormulaC30H38F3N3O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCN2CCCC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C30H38F3N3O2/c1-20-21(2)28(38-16-6-15-34-13-4-5-14-34)12-11-27(20)22(3)35-18-26-17-25(35)19-36(26)29(37)23-7-9-24(10-8-23)30(31,32)33/h7-12,22,25-26H,4-6,13-19H2,1-3H3/t22-,25+,26+/m0/s1
InChIKeyCEKHYWFOYRKWOT-HDYLNDSGSA-N
XLogP5.85
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58588705) is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCCN2CCCC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CEKHYWFOYRKWOT-HDYLNDSGSA-N. The full InChI is InChI=1S/C30H38F3N3O2/c1-20-21(2)28(38-16-6-15-34-13-4-5-14-34)12-11-27(20)22(3)35-18-26-17-25(35)19-36(26)29(37)23-7-9-24(10-8-23)30(31,32)33/h7-12,22,25-26H,4-6,13-19H2,1-3H3/t22-,25+,26+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 529.65 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 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-pyrrolidin-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58588705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).