1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine

C50H46F6N10O2 — CID 87577177

IUPAC1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(N(c3cccc(C4CCNCC4)c3)N(c3cccc(C4CCNCC4)c3)c3nc4c(-c5cc(C(F)(F)F)ccc5OC)cccn4n3)nc12
InChIInChI=1S/C50H46F6N10O2/c1-67-43-15-13-35(49(51,52)53)29-41(43)39-11-5-25-63-45(39)59-47(61-63)65(37-9-3-7-33(27-37)31-17-21-57-22-18-31)66(38-10-4-8-34(28-38)32-19-23-58-24-20-32)48-60-46-40(12-6-26-64(46)62-48)42-30-36(50(54,55)56)14-16-44(42)68-2/h3-16,25-32,57-58H,17-24H2,1-2H3
InChIKeyVHUBAZCHTDONKA-UHFFFAOYSA-N
MW932.97 g/mol
LogP10.99
Rot. Bonds11

About 1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine

1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine (PubChem CID 87577177) has the molecular formula C50H46F6N10O2 and a molecular weight of 932.97 g/mol. Its IUPAC name is 1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine.

Molecular Properties

Compound Name1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine
PubChem CID87577177
Molecular FormulaC50H46F6N10O2
Molecular Weight932.97 g/mol
Exact Mass932.37
IUPAC Name1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(N(c3cccc(C4CCNCC4)c3)N(c3cccc(C4CCNCC4)c3)c3nc4c(-c5cc(C(F)(F)F)ccc5OC)cccn4n3)nc12
InChIInChI=1S/C50H46F6N10O2/c1-67-43-15-13-35(49(51,52)53)29-41(43)39-11-5-25-63-45(39)59-47(61-63)65(37-9-3-7-33(27-37)31-17-21-57-22-18-31)66(38-10-4-8-34(28-38)32-19-23-58-24-20-32)48-60-46-40(12-6-26-64(46)62-48)42-30-36(50(54,55)56)14-16-44(42)68-2/h3-16,25-32,57-58H,17-24H2,1-2H3
InChIKeyVHUBAZCHTDONKA-UHFFFAOYSA-N
XLogP10.99
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.97
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine?
The IUPAC name of 1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine (CID 87577177) is 1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine.
What is the SMILES notation for 1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine?
The canonical SMILES for 1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine is COc1ccc(C(F)(F)F)cc1-c1cccn2nc(N(c3cccc(C4CCNCC4)c3)N(c3cccc(C4CCNCC4)c3)c3nc4c(-c5cc(C(F)(F)F)ccc5OC)cccn4n3)nc12.
What is the InChIKey of 1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine?
The InChIKey is VHUBAZCHTDONKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F6N10O2/c1-67-43-15-13-35(49(51,52)53)29-41(43)39-11-5-25-63-45(39)59-47(61-63)65(37-9-3-7-33(27-37)31-17-21-57-22-18-31)66(38-10-4-8-34(28-38)32-19-23-58-24-20-32)48-60-46-40(12-6-26-64(46)62-48)42-30-36(50(54,55)56)14-16-44(42)68-2/h3-16,25-32,57-58H,17-24H2,1-2H3.
What are the key properties of 1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine?
1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine has a molecular weight of 932.97 g/mol, XLogP of 10.99, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-piperidin-4-ylphenyl)hydrazine is sourced from PubChem (CID 87577177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).