1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C23H25F3N6O2 — CID 166399532

IUPAC1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(-c3ccc(N(C)C)nc3)nn2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C23H25F3N6O2/c1-15(33)31-12-10-16(11-13-31)22-28-21(17-4-9-20(27-14-17)30(2)3)29-32(22)18-5-7-19(8-6-18)34-23(24,25)26/h4-9,14,16H,10-13H2,1-3H3
InChIKeyGGSTWGCIIVCJPH-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.02
Rot. Bonds5

About 1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 166399532) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID166399532
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(-c3ccc(N(C)C)nc3)nn2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C23H25F3N6O2/c1-15(33)31-12-10-16(11-13-31)22-28-21(17-4-9-20(27-14-17)30(2)3)29-32(22)18-5-7-19(8-6-18)34-23(24,25)26/h4-9,14,16H,10-13H2,1-3H3
InChIKeyGGSTWGCIIVCJPH-UHFFFAOYSA-N
XLogP4.02
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(dimethylamino)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
CID 37350824
4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 167212204
1-[4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 142004042
1-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperazin-1-yl]ethanone
CID 139573877
1-(1-acetylpiperidin-4-yl)-4-chloro-N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pyrazole-5-carboxamide
CID 171601470
5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 155586796
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 47061060
N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide
CID 162748579
2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 138383555
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[5-[4-(trifluoromethoxy)phenyl]imidazo[4,5-b]pyridin-3-yl]ethanone
CID 90468985
N-(2-methylpyrimidin-4-yl)-4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 166236139

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 166399532) is 1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(-c3ccc(N(C)C)nc3)nn2-c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is GGSTWGCIIVCJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-15(33)31-12-10-16(11-13-31)22-28-21(17-4-9-20(27-14-17)30(2)3)29-32(22)18-5-7-19(8-6-18)34-23(24,25)26/h4-9,14,16H,10-13H2,1-3H3.
What are the key properties of 1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 474.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166399532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).