4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one

C36H36F6N4O — CID 15295116

IUPAC4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one
SMILESO=c1n(CCCN2CCC(c3cccc4c3C=CC4)CC2)nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1
InChIInChI=1S/C36H36F6N4O/c37-35(38,39)29-21-26(22-30(23-29)36(40,41)42)13-14-33-43-46(34(47)45(33)24-25-7-2-1-3-8-25)18-6-17-44-19-15-28(16-20-44)32-12-5-10-27-9-4-11-31(27)32/h1-5,7-8,10-12,21-23,28H,6,9,13-20,24H2
InChIKeyQAWAPALBLFUOBC-UHFFFAOYSA-N
MW654.70 g/mol
LogP7.75
Rot. Bonds10

About 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one

4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one (PubChem CID 15295116) has the molecular formula C36H36F6N4O and a molecular weight of 654.70 g/mol. Its IUPAC name is 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one
PubChem CID15295116
Molecular FormulaC36H36F6N4O
Molecular Weight654.70 g/mol
Exact Mass654.28
IUPAC Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one
SMILESO=c1n(CCCN2CCC(c3cccc4c3C=CC4)CC2)nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1
InChIInChI=1S/C36H36F6N4O/c37-35(38,39)29-21-26(22-30(23-29)36(40,41)42)13-14-33-43-46(34(47)45(33)24-25-7-2-1-3-8-25)18-6-17-44-19-15-28(16-20-44)32-12-5-10-27-9-4-11-31(27)32/h1-5,7-8,10-12,21-23,28H,6,9,13-20,24H2
InChIKeyQAWAPALBLFUOBC-UHFFFAOYSA-N
XLogP7.75
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.70
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one (CID 15295116) is 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one is O=c1n(CCCN2CCC(c3cccc4c3C=CC4)CC2)nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one?
The InChIKey is QAWAPALBLFUOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6N4O/c37-35(38,39)29-21-26(22-30(23-29)36(40,41)42)13-14-33-43-46(34(47)45(33)24-25-7-2-1-3-8-25)18-6-17-44-19-15-28(16-20-44)32-12-5-10-27-9-4-11-31(27)32/h1-5,7-8,10-12,21-23,28H,6,9,13-20,24H2.
What are the key properties of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one?
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one has a molecular weight of 654.70 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 15295116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).