[(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C29H38F3N3O3 — CID 58588772

IUPAC[(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOCCCNCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C29H38F3N3O3/c1-19-20(2)27(38-15-13-33-12-5-14-37-4)11-10-26(19)21(3)34-17-25-16-24(34)18-35(25)28(36)22-6-8-23(9-7-22)29(30,31)32/h6-11,21,24-25,33H,5,12-18H2,1-4H3/t21-,24+,25+/m0/s1
InChIKeyBOVPZUMDVHNXRV-FTBPSBKWSA-N
MW533.64 g/mol
LogP4.99
Rot. Bonds11

About [(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58588772) has the molecular formula C29H38F3N3O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58588772
Molecular FormulaC29H38F3N3O3
Molecular Weight533.64 g/mol
Exact Mass533.29
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOCCCNCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C29H38F3N3O3/c1-19-20(2)27(38-15-13-33-12-5-14-37-4)11-10-26(19)21(3)34-17-25-16-24(34)18-35(25)28(36)22-6-8-23(9-7-22)29(30,31)32/h6-11,21,24-25,33H,5,12-18H2,1-4H3/t21-,24+,25+/m0/s1
InChIKeyBOVPZUMDVHNXRV-FTBPSBKWSA-N
XLogP4.99
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]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-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58588772) is [(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]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-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is COCCCNCCOc1ccc([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-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is BOVPZUMDVHNXRV-FTBPSBKWSA-N. The full InChI is InChI=1S/C29H38F3N3O3/c1-19-20(2)27(38-15-13-33-12-5-14-37-4)11-10-26(19)21(3)34-17-25-16-24(34)18-35(25)28(36)22-6-8-23(9-7-22)29(30,31)32/h6-11,21,24-25,33H,5,12-18H2,1-4H3/t21-,24+,25+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 533.64 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58588772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).