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

C34H36F6N4O — CID 15295125

IUPAC4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[2-methyl-3-(4-phenylpiperidin-1-yl)propyl]-1,2,4-triazol-3-one
SMILESCC(CN1CCC(c2ccccc2)CC1)Cn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C34H36F6N4O/c1-24(21-42-16-14-28(15-17-42)27-10-6-3-7-11-27)22-44-32(45)43(23-25-8-4-2-5-9-25)31(41-44)13-12-26-18-29(33(35,36)37)20-30(19-26)34(38,39)40/h2-11,18-20,24,28H,12-17,21-23H2,1H3
InChIKeyVOIMIKRADLNNCR-UHFFFAOYSA-N
MW630.68 g/mol
LogP7.43
Rot. Bonds10

About 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

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 (PubChem CID 15295125) has the molecular formula C34H36F6N4O and a molecular weight of 630.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[2-methyl-3-(4-phenylpiperidin-1-yl)propyl]-1,2,4-triazol-3-one
PubChem CID15295125
Molecular FormulaC34H36F6N4O
Molecular Weight630.68 g/mol
Exact Mass630.28
IUPAC Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[2-methyl-3-(4-phenylpiperidin-1-yl)propyl]-1,2,4-triazol-3-one
SMILESCC(CN1CCC(c2ccccc2)CC1)Cn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C34H36F6N4O/c1-24(21-42-16-14-28(15-17-42)27-10-6-3-7-11-27)22-44-32(45)43(23-25-8-4-2-5-9-25)31(41-44)13-12-26-18-29(33(35,36)37)20-30(19-26)34(38,39)40/h2-11,18-20,24,28H,12-17,21-23H2,1H3
InChIKeyVOIMIKRADLNNCR-UHFFFAOYSA-N
XLogP7.43
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 57.43
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-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one
CID 15295128
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
bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride
CID 131721073
4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121117975
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
N-(1-benzylpiperidin-4-yl)-2-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]butanamide
CID 68869568
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
4-phenyl-1-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine
CID 19960260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CN1CCC(c2ccccc2)CC1)Cn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 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?
The InChIKey is VOIMIKRADLNNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N4O/c1-24(21-42-16-14-28(15-17-42)27-10-6-3-7-11-27)22-44-32(45)43(23-25-8-4-2-5-9-25)31(41-44)13-12-26-18-29(33(35,36)37)20-30(19-26)34(38,39)40/h2-11,18-20,24,28H,12-17,21-23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 630.68 g/mol, XLogP of 7.43, 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-[2-methyl-3-(4-phenylpiperidin-1-yl)propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 15295125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).