4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one

C14H17F3N6O2 — CID 100668478

IUPAC4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one
SMILESCn1cnn(CC(=O)N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)c1=O
InChIInChI=1S/C14H17F3N6O2/c1-21-8-19-23(13(21)25)7-11(24)22-4-2-3-9(6-22)12-18-5-10(20-12)14(15,16)17/h5,8-9H,2-4,6-7H2,1H3,(H,18,20)/t9-/m0/s1
InChIKeyXFFAIHFYTGSHHU-VIFPVBQESA-N
MW358.32 g/mol
LogP0.73
Rot. Bonds3

About 4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one

4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one (PubChem CID 100668478) has the molecular formula C14H17F3N6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one
PubChem CID100668478
Molecular FormulaC14H17F3N6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC Name4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one
SMILESCn1cnn(CC(=O)N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)c1=O
InChIInChI=1S/C14H17F3N6O2/c1-21-8-19-23(13(21)25)7-11(24)22-4-2-3-9(6-22)12-18-5-10(20-12)14(15,16)17/h5,8-9H,2-4,6-7H2,1H3,(H,18,20)/t9-/m0/s1
InChIKeyXFFAIHFYTGSHHU-VIFPVBQESA-N
XLogP0.73
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-2-methyl-5-({1-[(2-methyl-1H-imidazol-4-yl)carbonyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56703924
2-(diethylamino)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 71990140
(3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]pyrrolidin-3-amine
CID 72931422
N-[(1-ethylpiperidin-4-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
CID 77086075
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-methyl-1H-imidazole-2-carboxamide
CID 91793008
2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 95192232
1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 129346399
tert-butyl 4-(4-(trifluoromethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112037
1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione
CID 88535937
1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione
CID 130455642
1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(2S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
CID 130455643
1-(4,4-difluoropiperidin-1-yl)-2-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
CID 130457601

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one (CID 100668478) is 4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one is Cn1cnn(CC(=O)N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)c1=O.
What is the InChIKey of 4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one?
The InChIKey is XFFAIHFYTGSHHU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17F3N6O2/c1-21-8-19-23(13(21)25)7-11(24)22-4-2-3-9(6-22)12-18-5-10(20-12)14(15,16)17/h5,8-9H,2-4,6-7H2,1H3,(H,18,20)/t9-/m0/s1.
What are the key properties of 4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one?
4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one has a molecular weight of 358.32 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-oxo-2-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 100668478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).