4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one

C27H30F6N4O — CID 15295128

IUPAC4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one
SMILESO=c1n(CCCN2CCCCC2)nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1
InChIInChI=1S/C27H30F6N4O/c28-26(29,30)22-16-21(17-23(18-22)27(31,32)33)10-11-24-34-37(15-7-14-35-12-5-2-6-13-35)25(38)36(24)19-20-8-3-1-4-9-20/h1,3-4,8-9,16-18H,2,5-7,10-15,19H2
InChIKeyUIESPHFNLRQEHZ-UHFFFAOYSA-N
MW540.55 g/mol
LogP5.79
Rot. Bonds9

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

4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one (PubChem CID 15295128) has the molecular formula C27H30F6N4O and a molecular weight of 540.55 g/mol. Its IUPAC name is 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one
PubChem CID15295128
Molecular FormulaC27H30F6N4O
Molecular Weight540.55 g/mol
Exact Mass540.23
IUPAC Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one
SMILESO=c1n(CCCN2CCCCC2)nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1
InChIInChI=1S/C27H30F6N4O/c28-26(29,30)22-16-21(17-23(18-22)27(31,32)33)10-11-24-34-37(15-7-14-35-12-5-2-6-13-35)25(38)36(24)19-20-8-3-1-4-9-20/h1,3-4,8-9,16-18H,2,5-7,10-15,19H2
InChIKeyUIESPHFNLRQEHZ-UHFFFAOYSA-N
XLogP5.79
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one
CID 19707308
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one
CID 19707304
2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one
CID 15295112
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[2-methyl-3-(4-phenylpiperidin-1-yl)propyl]-1,2,4-triazol-3-one
CID 15295125
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one
CID 13369924
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
(2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 142706603
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one
CID 13369917
3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 30705314
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 19599716
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one (CID 15295128) is 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one is O=c1n(CCCN2CCCCC2)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-piperidin-1-ylpropyl)-1,2,4-triazol-3-one?
The InChIKey is UIESPHFNLRQEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O/c28-26(29,30)22-16-21(17-23(18-22)27(31,32)33)10-11-24-34-37(15-7-14-35-12-5-2-6-13-35)25(38)36(24)19-20-8-3-1-4-9-20/h1,3-4,8-9,16-18H,2,5-7,10-15,19H2.
What are the key properties of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one?
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one has a molecular weight of 540.55 g/mol, XLogP of 5.79, 9 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-piperidin-1-ylpropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 15295128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).