1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H24F3N5OS — CID 25361589

IUPAC1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H24F3N5OS/c1-15-9-16(2)13-30(12-15)20(32)14-33-22-29-28-21(17-5-4-8-27-11-17)31(22)19-7-3-6-18(10-19)23(24,25)26/h3-8,10-11,15-16H,9,12-14H2,1-2H3/t15-,16+
InChIKeyBUSXVWCSYHRNHX-IYBDPMFKSA-N
MW475.54 g/mol
LogP4.94
Rot. Bonds5

About 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 25361589) has the molecular formula C23H24F3N5OS and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID25361589
Molecular FormulaC23H24F3N5OS
Molecular Weight475.54 g/mol
Exact Mass475.17
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H24F3N5OS/c1-15-9-16(2)13-30(12-15)20(32)14-33-22-29-28-21(17-5-4-8-27-11-17)31(22)19-7-3-6-18(10-19)23(24,25)26/h3-8,10-11,15-16H,9,12-14H2,1-2H3/t15-,16+
InChIKeyBUSXVWCSYHRNHX-IYBDPMFKSA-N
XLogP4.94
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2360333
1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2080567
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764728
N-(2-methoxyethyl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2609383
2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2609410
N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4272282
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214547
3-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 24718535
N-(3-propan-2-yl-1,2-oxazol-5-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2475240
[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3593734
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963686
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25347179

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 25361589) is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BUSXVWCSYHRNHX-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H24F3N5OS/c1-15-9-16(2)13-30(12-15)20(32)14-33-22-29-28-21(17-5-4-8-27-11-17)31(22)19-7-3-6-18(10-19)23(24,25)26/h3-8,10-11,15-16H,9,12-14H2,1-2H3/t15-,16+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 475.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 25361589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).