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

C27H30F3N3O2 — CID 58588712

IUPAC[(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILES[C-]#[N+]CCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C27H30F3N3O2/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/h6-11,19,22-23H,5,12-16H2,1-3H3/t19-,22+,23+/m0/s1
InChIKeyIUDQWHLAIMJKHQ-WWPVKYPJSA-N
MW485.55 g/mol
LogP5.67
Rot. Bonds7

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

[(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58588712) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-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-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58588712
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILES[C-]#[N+]CCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C27H30F3N3O2/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/h6-11,19,22-23H,5,12-16H2,1-3H3/t19-,22+,23+/m0/s1
InChIKeyIUDQWHLAIMJKHQ-WWPVKYPJSA-N
XLogP5.67
TPSA37.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-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-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58588712) is [(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-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-(3-isocyanopropoxy)-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-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is [C-]#[N+]CCCOc1ccc([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-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is IUDQWHLAIMJKHQ-WWPVKYPJSA-N. The full InChI is InChI=1S/C27H30F3N3O2/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/h6-11,19,22-23H,5,12-16H2,1-3H3/t19-,22+,23+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 485.55 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58588712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).