2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol

C22H25F3N4O2 — CID 71235312

IUPAC2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)CC1
InChIInChI=1S/C22H25F3N4O2/c1-21(2,30)15-6-8-16(9-7-15)26-17-10-11-19-27-28-20(29(19)13-17)14-4-3-5-18(12-14)31-22(23,24)25/h3-5,10-13,15-16,26,30H,6-9H2,1-2H3
InChIKeyWYQDOYBEOFAKDI-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.04
Rot. Bonds5

About 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol

2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 71235312) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
PubChem CID71235312
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)CC1
InChIInChI=1S/C22H25F3N4O2/c1-21(2,30)15-6-8-16(9-7-15)26-17-10-11-19-27-28-20(29(19)13-17)14-4-3-5-18(12-14)31-22(23,24)25/h3-5,10-13,15-16,26,30H,6-9H2,1-2H3
InChIKeyWYQDOYBEOFAKDI-UHFFFAOYSA-N
XLogP5.04
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol (CID 71235312) is 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)CC1.
What is the InChIKey of 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is WYQDOYBEOFAKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-21(2,30)15-6-8-16(9-7-15)26-17-10-11-19-27-28-20(29(19)13-17)14-4-3-5-18(12-14)31-22(23,24)25/h3-5,10-13,15-16,26,30H,6-9H2,1-2H3.
What are the key properties of 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol?
2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 434.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 71235312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).