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

C30H39F3N4O3 — CID 58589171

IUPAC[(1R,4R)-5-[(1S)-1-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCCN2CCC(O)CC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C30H39F3N4O3/c1-19-20(2)27(40-14-4-11-35-12-9-25(38)10-13-35)7-6-26(19)21(3)36-17-24-15-23(36)18-37(24)29(39)22-5-8-28(34-16-22)30(31,32)33/h5-8,16,21,23-25,38H,4,9-15,17-18H2,1-3H3/t21-,23+,24+/m0/s1
InChIKeyLNWVGURDISRVGV-QPTUXGOLSA-N
MW560.66 g/mol
LogP4.60
Rot. Bonds8

About [(1R,4R)-5-[(1S)-1-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]-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-(4-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58589171) 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-(4-hydroxypiperidin-1-yl)propoxy]-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-(4-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58589171
Molecular FormulaC30H39F3N4O3
Molecular Weight560.66 g/mol
Exact Mass560.30
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCCN2CCC(O)CC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C30H39F3N4O3/c1-19-20(2)27(40-14-4-11-35-12-9-25(38)10-13-35)7-6-26(19)21(3)36-17-24-15-23(36)18-37(24)29(39)22-5-8-28(34-16-22)30(31,32)33/h5-8,16,21,23-25,38H,4,9-15,17-18H2,1-3H3/t21-,23+,24+/m0/s1
InChIKeyLNWVGURDISRVGV-QPTUXGOLSA-N
XLogP4.60
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
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-(4-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]-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-(4-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58589171) is [(1R,4R)-5-[(1S)-1-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]-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-(4-hydroxypiperidin-1-yl)propoxy]-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-(4-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCCCN2CCC(O)CC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is LNWVGURDISRVGV-QPTUXGOLSA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-19-20(2)27(40-14-4-11-35-12-9-25(38)10-13-35)7-6-26(19)21(3)36-17-24-15-23(36)18-37(24)29(39)22-5-8-28(34-16-22)30(31,32)33/h5-8,16,21,23-25,38H,4,9-15,17-18H2,1-3H3/t21-,23+,24+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]-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-(4-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 560.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58589171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).