2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine

C29H26F4N4 — CID 67016120

IUPAC2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine
SMILESFc1ccc(Cc2nc(Cc3ccc(N4CCCCC4)cc3)nc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C29H26F4N4/c30-24-11-7-20(8-12-24)17-26-34-27(18-21-9-13-25(14-10-21)37-15-2-1-3-16-37)36-28(35-26)22-5-4-6-23(19-22)29(31,32)33/h4-14,19H,1-3,15-18H2
InChIKeyIDCMPGVAUIPGSA-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.87
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine

2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine (PubChem CID 67016120) has the molecular formula C29H26F4N4 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine
PubChem CID67016120
Molecular FormulaC29H26F4N4
Molecular Weight506.55 g/mol
Exact Mass506.21
IUPAC Name2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine
SMILESFc1ccc(Cc2nc(Cc3ccc(N4CCCCC4)cc3)nc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C29H26F4N4/c30-24-11-7-20(8-12-24)17-26-34-27(18-21-9-13-25(14-10-21)37-15-2-1-3-16-37)36-28(35-26)22-5-4-6-23(19-22)29(31,32)33/h4-14,19H,1-3,15-18H2
InChIKeyIDCMPGVAUIPGSA-UHFFFAOYSA-N
XLogP6.87
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 87237269
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
5-[(4-fluorophenyl)methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 50769641
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
2-(pyridin-4-ylmethyl)-4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine
CID 87237426
1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 157351678
3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3539645
6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985644
2-(4-fluorophenyl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 71784104
1-[3-fluoro-5-[3-(trifluoromethyl)phenyl]phenyl]piperazine
CID 11558854
4-(4-fluorophenoxy)-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 18356785
N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250345

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine (CID 67016120) is 2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine is Fc1ccc(Cc2nc(Cc3ccc(N4CCCCC4)cc3)nc(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine?
The InChIKey is IDCMPGVAUIPGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4/c30-24-11-7-20(8-12-24)17-26-34-27(18-21-9-13-25(14-10-21)37-15-2-1-3-16-37)36-28(35-26)22-5-4-6-23(19-22)29(31,32)33/h4-14,19H,1-3,15-18H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine?
2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine has a molecular weight of 506.55 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 67016120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).