[(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C23H26F3N3O2 — CID 143169527

IUPAC[(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(O)ccc([C@H](C)N2CC3CC[C@@H](C2)N3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C23H26F3N3O2/c1-13-14(2)21(30)9-7-19(13)15(3)28-11-17-5-6-18(12-28)29(17)22(31)20-8-4-16(10-27-20)23(24,25)26/h4,7-10,15,17-18,30H,5-6,11-12H2,1-3H3/t15-,17-,18?/m0/s1
InChIKeyLEXUQAYWDCRGPI-LUIZSJORSA-N
MW433.47 g/mol
LogP4.47
Rot. Bonds3

About [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 143169527) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID143169527
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name[(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(O)ccc([C@H](C)N2CC3CC[C@@H](C2)N3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C23H26F3N3O2/c1-13-14(2)21(30)9-7-19(13)15(3)28-11-17-5-6-18(12-28)29(17)22(31)20-8-4-16(10-27-20)23(24,25)26/h4,7-10,15,17-18,30H,5-6,11-12H2,1-3H3/t15-,17-,18?/m0/s1
InChIKeyLEXUQAYWDCRGPI-LUIZSJORSA-N
XLogP4.47
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 143169527) is [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(O)ccc([C@H](C)N2CC3CC[C@@H](C2)N3C(=O)c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is LEXUQAYWDCRGPI-LUIZSJORSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-13-14(2)21(30)9-7-19(13)15(3)28-11-17-5-6-18(12-28)29(17)22(31)20-8-4-16(10-27-20)23(24,25)26/h4,7-10,15,17-18,30H,5-6,11-12H2,1-3H3/t15-,17-,18?/m0/s1.
What are the key properties of [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 433.47 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 143169527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).