[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone

C22H23F3N6O — CID 28634915

IUPAC[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
SMILESCc1cccnc1CN1CCN(C(=O)c2cn(Cc3ccccc3C(F)(F)F)nn2)CC1
InChIInChI=1S/C22H23F3N6O/c1-16-5-4-8-26-19(16)14-29-9-11-30(12-10-29)21(32)20-15-31(28-27-20)13-17-6-2-3-7-18(17)22(23,24)25/h2-8,15H,9-14H2,1H3
InChIKeyMYYGGKMMHYEHND-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.01
Rot. Bonds5

About [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone

[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone (PubChem CID 28634915) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
PubChem CID28634915
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
SMILESCc1cccnc1CN1CCN(C(=O)c2cn(Cc3ccccc3C(F)(F)F)nn2)CC1
InChIInChI=1S/C22H23F3N6O/c1-16-5-4-8-26-19(16)14-29-9-11-30(12-10-29)21(32)20-15-31(28-27-20)13-17-6-2-3-7-18(17)22(23,24)25/h2-8,15H,9-14H2,1H3
InChIKeyMYYGGKMMHYEHND-UHFFFAOYSA-N
XLogP3.01
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone with MolForge

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Related Compounds

[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 26410534
[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42287586
2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone
CID 112651297
ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate
CID 26324126
ethyl (3S)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate
CID 26324127
(3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129043284
ethyl 2-[(2S)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidin-2-yl]acetate
CID 42297998
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
pyridin-2-yl-[4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 142654869
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 42591846
methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate
CID 42522778
cyclopropyl-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 171326322

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The IUPAC name of [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone (CID 28634915) is [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone.
What is the SMILES notation for [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The canonical SMILES for [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone is Cc1cccnc1CN1CCN(C(=O)c2cn(Cc3ccccc3C(F)(F)F)nn2)CC1.
What is the InChIKey of [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The InChIKey is MYYGGKMMHYEHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-16-5-4-8-26-19(16)14-29-9-11-30(12-10-29)21(32)20-15-31(28-27-20)13-17-6-2-3-7-18(17)22(23,24)25/h2-8,15H,9-14H2,1H3.
What are the key properties of [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone has a molecular weight of 444.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone is sourced from PubChem (CID 28634915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).