4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine

C22H21Cl2F3N4 — CID 162364899

IUPAC4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
SMILESFC(F)(F)c1ccc(-c2n[nH]c(CN3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C22H21Cl2F3N4/c23-18-6-1-15(12-19(18)24)11-14-7-9-31(10-8-14)13-20-28-21(30-29-20)16-2-4-17(5-3-16)22(25,26)27/h1-6,12,14H,7-11,13H2,(H,28,29,30)
InChIKeyBCAUBJSBEQEVCG-UHFFFAOYSA-N
MW469.34 g/mol
LogP6.25
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine

4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine (PubChem CID 162364899) has the molecular formula C22H21Cl2F3N4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
PubChem CID162364899
Molecular FormulaC22H21Cl2F3N4
Molecular Weight469.34 g/mol
Exact Mass468.11
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
SMILESFC(F)(F)c1ccc(-c2n[nH]c(CN3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C22H21Cl2F3N4/c23-18-6-1-15(12-19(18)24)11-14-7-9-31(10-8-14)13-20-28-21(30-29-20)16-2-4-17(5-3-16)22(25,26)27/h1-6,12,14H,7-11,13H2,(H,28,29,30)
InChIKeyBCAUBJSBEQEVCG-UHFFFAOYSA-N
XLogP6.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine with MolForge

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Related Compounds

4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 162364883
2-[5-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1H-1,2,4-triazol-3-yl]-1H-indole
CID 162364860
4-benzyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 162364901
[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 55209715
1-[(3,4-dichlorophenyl)methyl]-4-propylpiperidine
CID 144996291
N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 82569022
2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]ethanol
CID 10637061
2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine
CID 162364831
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
1-[(3-ethoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 42691442
N-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 46089334
1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol
CID 22479764

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine (CID 162364899) is 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine is FC(F)(F)c1ccc(-c2n[nH]c(CN3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)n2)cc1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine?
The InChIKey is BCAUBJSBEQEVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4/c23-18-6-1-15(12-19(18)24)11-14-7-9-31(10-8-14)13-20-28-21(30-29-20)16-2-4-17(5-3-16)22(25,26)27/h1-6,12,14H,7-11,13H2,(H,28,29,30).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine?
4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine has a molecular weight of 469.34 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine is sourced from PubChem (CID 162364899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).