[(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C26H29F3N4O2 — CID 58588664

IUPAC[(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILES[C-]#[N+]CCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c(C)c1C
InChIInChI=1S/C26H29F3N4O2/c1-16-17(2)23(35-11-5-10-30-4)8-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)19-6-9-24(31-13-19)26(27,28)29/h6-9,13,18,20-21H,5,10-12,14-15H2,1-3H3/t18-,20+,21+/m0/s1
InChIKeyZAGRIZZRFPQSKQ-CEWLAPEOSA-N
MW486.54 g/mol
LogP5.07
Rot. Bonds7

About [(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58588664) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 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]-[6-(trifluoromethyl)-3-pyridinyl]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]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58588664
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILES[C-]#[N+]CCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c(C)c1C
InChIInChI=1S/C26H29F3N4O2/c1-16-17(2)23(35-11-5-10-30-4)8-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)19-6-9-24(31-13-19)26(27,28)29/h6-9,13,18,20-21H,5,10-12,14-15H2,1-3H3/t18-,20+,21+/m0/s1
InChIKeyZAGRIZZRFPQSKQ-CEWLAPEOSA-N
XLogP5.07
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-[6-(trifluoromethyl)-3-pyridinyl]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]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58588664) is [(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]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]-[6-(trifluoromethyl)-3-pyridinyl]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]-[6-(trifluoromethyl)-3-pyridinyl]methanone is [C-]#[N+]CCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)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]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is ZAGRIZZRFPQSKQ-CEWLAPEOSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-16-17(2)23(35-11-5-10-30-4)8-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)19-6-9-24(31-13-19)26(27,28)29/h6-9,13,18,20-21H,5,10-12,14-15H2,1-3H3/t18-,20+,21+/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]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 486.54 g/mol, XLogP of 5.07, 7 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-[4-(3-isocyanopropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58588664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).