(1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol

C22H25F6N3O — CID 166702631

IUPAC(1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol
SMILESNc1ncc(/C2=C/N([C@H]3CCC4CC3C4)/C([C@H](O)C(F)(F)F)=C\CCC2)cc1C(F)(F)F
InChIInChI=1S/C22H25F6N3O/c23-21(24,25)16-9-15(10-30-20(16)29)13-3-1-2-4-18(19(32)22(26,27)28)31(11-13)17-6-5-12-7-14(17)8-12/h4,9-12,14,17,19,32H,1-3,5-8H2,(H2,29,30)/b13-11+,18-4-/t12?,14?,17-,19-/m0/s1
InChIKeyAYNXGRBAXDWODO-JTRWTDDTSA-N
MW461.45 g/mol
LogP5.51
Rot. Bonds3

About (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol

(1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol (PubChem CID 166702631) has the molecular formula C22H25F6N3O and a molecular weight of 461.45 g/mol. Its IUPAC name is (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol
PubChem CID166702631
Molecular FormulaC22H25F6N3O
Molecular Weight461.45 g/mol
Exact Mass461.19
IUPAC Name(1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol
SMILESNc1ncc(/C2=C/N([C@H]3CCC4CC3C4)/C([C@H](O)C(F)(F)F)=C\CCC2)cc1C(F)(F)F
InChIInChI=1S/C22H25F6N3O/c23-21(24,25)16-9-15(10-30-20(16)29)13-3-1-2-4-18(19(32)22(26,27)28)31(11-13)17-6-5-12-7-14(17)8-12/h4,9-12,14,17,19,32H,1-3,5-8H2,(H2,29,30)/b13-11+,18-4-/t12?,14?,17-,19-/m0/s1
InChIKeyAYNXGRBAXDWODO-JTRWTDDTSA-N
XLogP5.51
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol (CID 166702631) is (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol is Nc1ncc(/C2=C/N([C@H]3CCC4CC3C4)/C([C@H](O)C(F)(F)F)=C\CCC2)cc1C(F)(F)F.
What is the InChIKey of (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol?
The InChIKey is AYNXGRBAXDWODO-JTRWTDDTSA-N. The full InChI is InChI=1S/C22H25F6N3O/c23-21(24,25)16-9-15(10-30-20(16)29)13-3-1-2-4-18(19(32)22(26,27)28)31(11-13)17-6-5-12-7-14(17)8-12/h4,9-12,14,17,19,32H,1-3,5-8H2,(H2,29,30)/b13-11+,18-4-/t12?,14?,17-,19-/m0/s1.
What are the key properties of (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol?
(1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol has a molecular weight of 461.45 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[(2S)-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 166702631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).