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

C27H35F3N4O3 — CID 58589286

IUPAC[(1R,4R)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCCNCCO)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C27H35F3N4O3/c1-17-18(2)25(37-12-4-9-31-10-11-35)8-6-23(17)19(3)33-15-22-13-21(33)16-34(22)26(36)24-7-5-20(14-32-24)27(28,29)30/h5-8,14,19,21-22,31,35H,4,9-13,15-16H2,1-3H3/t19-,21+,22+/m0/s1
InChIKeyMEZGQUFMUMWGIY-KSEOMHKRSA-N
MW520.60 g/mol
LogP3.73
Rot. Bonds10

About [(1R,4R)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)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-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58589286) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)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-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58589286
Molecular FormulaC27H35F3N4O3
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCCNCCO)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C27H35F3N4O3/c1-17-18(2)25(37-12-4-9-31-10-11-35)8-6-23(17)19(3)33-15-22-13-21(33)16-34(22)26(36)24-7-5-20(14-32-24)27(28,29)30/h5-8,14,19,21-22,31,35H,4,9-13,15-16H2,1-3H3/t19-,21+,22+/m0/s1
InChIKeyMEZGQUFMUMWGIY-KSEOMHKRSA-N
XLogP3.73
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)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-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58589286) is [(1R,4R)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)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-hydroxyethylamino)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-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OCCCNCCO)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is MEZGQUFMUMWGIY-KSEOMHKRSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-17-18(2)25(37-12-4-9-31-10-11-35)8-6-23(17)19(3)33-15-22-13-21(33)16-34(22)26(36)24-7-5-20(14-32-24)27(28,29)30/h5-8,14,19,21-22,31,35H,4,9-13,15-16H2,1-3H3/t19-,21+,22+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[3-(2-hydroxyethylamino)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-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 520.60 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 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-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58589286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).