[(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C29H39F3N4O3 — CID 58588822

IUPAC[(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCOCCN(C)CCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C
InChIInChI=1S/C29H39F3N4O3/c1-19-20(2)27(39-13-6-11-34(4)12-14-38-5)10-8-25(19)21(3)35-17-24-15-23(35)18-36(24)28(37)26-9-7-22(16-33-26)29(30,31)32/h7-10,16,21,23-24H,6,11-15,17-18H2,1-5H3/t21-,23+,24+/m0/s1
InChIKeyVFHLLLMAQNZNHH-QPTUXGOLSA-N
MW548.65 g/mol
LogP4.72
Rot. Bonds11

About [(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588822) has the molecular formula C29H39F3N4O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588822
Molecular FormulaC29H39F3N4O3
Molecular Weight548.65 g/mol
Exact Mass548.30
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCOCCN(C)CCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C
InChIInChI=1S/C29H39F3N4O3/c1-19-20(2)27(39-13-6-11-34(4)12-14-38-5)10-8-25(19)21(3)35-17-24-15-23(35)18-36(24)28(37)26-9-7-22(16-33-26)29(30,31)32/h7-10,16,21,23-24H,6,11-15,17-18H2,1-5H3/t21-,23+,24+/m0/s1
InChIKeyVFHLLLMAQNZNHH-QPTUXGOLSA-N
XLogP4.72
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 11620342
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CID 44334263
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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588822) is [(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is COCCN(C)CCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is VFHLLLMAQNZNHH-QPTUXGOLSA-N. The full InChI is InChI=1S/C29H39F3N4O3/c1-19-20(2)27(39-13-6-11-34(4)12-14-38-5)10-8-25(19)21(3)35-17-24-15-23(35)18-36(24)28(37)26-9-7-22(16-33-26)29(30,31)32/h7-10,16,21,23-24H,6,11-15,17-18H2,1-5H3/t21-,23+,24+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 548.65 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).