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

C30H39F3N4O3 — CID 58589239

IUPAC[(1R,4R)-5-[(1S)-1-[4-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCO[C@@H]1CCN(CCCOc2ccc([C@H](C)N3C[C@H]4C[C@@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)C1
InChIInChI=1S/C30H39F3N4O3/c1-19-20(2)28(40-13-5-11-35-12-10-25(18-35)39-4)9-7-26(19)21(3)36-16-24-14-23(36)17-37(24)29(38)27-8-6-22(15-34-27)30(31,32)33/h6-9,15,21,23-25H,5,10-14,16-18H2,1-4H3/t21-,23+,24+,25+/m0/s1
InChIKeyWMDPVDSFRGVJGB-KVZCNWPJSA-N
MW560.66 g/mol
LogP4.87
Rot. Bonds9

About [(1R,4R)-5-[(1S)-1-[4-[3-[(3R)-3-methoxypyrrolidin-1-yl]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-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58589239) has the molecular formula C30H39F3N4O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[3-[(3R)-3-methoxypyrrolidin-1-yl]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-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58589239
Molecular FormulaC30H39F3N4O3
Molecular Weight560.66 g/mol
Exact Mass560.30
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCO[C@@H]1CCN(CCCOc2ccc([C@H](C)N3C[C@H]4C[C@@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)C1
InChIInChI=1S/C30H39F3N4O3/c1-19-20(2)28(40-13-5-11-35-12-10-25(18-35)39-4)9-7-26(19)21(3)36-16-24-14-23(36)17-37(24)29(38)27-8-6-22(15-34-27)30(31,32)33/h6-9,15,21,23-25H,5,10-14,16-18H2,1-4H3/t21-,23+,24+,25+/m0/s1
InChIKeyWMDPVDSFRGVJGB-KVZCNWPJSA-N
XLogP4.87
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-fluoro-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 84600208
(5-Fluoropyridin-2-yl)(3-(2-(hydroxymethyl)-4-(2-isopropylphenoxy)phenyl)pyrrolidin-1-yl)methanone
CID 156814844
[3-[4-[(3-Ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 156814992
[3-[2-(Hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 156815202
{(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-hexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-yl}-(6-(trifluoromethyl)pyridin-3-yl)methanone
CID 11525777
[(6R,9aS)-6-(4-ethoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11554417
[(6R,9aS)-6-[4-[(2S)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11598375
[(6R,9aS)-6-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11612885
1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one
CID 11677549
[4-[1-(4-Methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11683222
[(6R,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11691888
[(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-hexahydro-pyrrolo[1,2-a]pyrazin-2-yl]-(6-trifluoromethyl-pyridin-3-yl)-methanone
CID 11697750

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[3-[(3R)-3-methoxypyrrolidin-1-yl]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-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58589239) is [(1R,4R)-5-[(1S)-1-[4-[3-[(3R)-3-methoxypyrrolidin-1-yl]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-[(3R)-3-methoxypyrrolidin-1-yl]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-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is CO[C@@H]1CCN(CCCOc2ccc([C@H](C)N3C[C@H]4C[C@@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)C1.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is WMDPVDSFRGVJGB-KVZCNWPJSA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-19-20(2)28(40-13-5-11-35-12-10-25(18-35)39-4)9-7-26(19)21(3)36-16-24-14-23(36)17-37(24)29(38)27-8-6-22(15-34-27)30(31,32)33/h6-9,15,21,23-25H,5,10-14,16-18H2,1-4H3/t21-,23+,24+,25+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[3-[(3R)-3-methoxypyrrolidin-1-yl]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-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 560.66 g/mol, XLogP of 4.87, 9 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-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58589239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).