1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one

C16H23F3N4O2 — CID 122268532

IUPAC2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCN1C(=NN(C1=O)C2CCN(CC2)C(=O)C3CCCCC3)C(F)(F)F
InChIInChI=1S/C16H23F3N4O2/c1-21-14(16(17,18)19)20-23(15(21)25)12-7-9-22(10-8-12)13(24)11-5-3-2-4-6-11/h11-12H,2-10H2,1H3
InChIKeyQZVRWWNTPFUCGU-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.80
Rot. Bonds2

About 1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one

1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one (PubChem CID 122268532) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
PubChem CID122268532
Molecular FormulaC16H23F3N4O2
Molecular Weight360.37 g/mol
Exact Mass360.18
IUPAC Name2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCN1C(=NN(C1=O)C2CCN(CC2)C(=O)C3CCCCC3)C(F)(F)F
InChIInChI=1S/C16H23F3N4O2/c1-21-14(16(17,18)19)20-23(15(21)25)12-7-9-22(10-8-12)13(24)11-5-3-2-4-6-11/h11-12H,2-10H2,1H3
InChIKeyQZVRWWNTPFUCGU-UHFFFAOYSA-N
XLogP2.80
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity564

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one?
The IUPAC name of 1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one (CID 122268532) is 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one?
The canonical SMILES for 1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one is CN1C(=NN(C1=O)C2CCN(CC2)C(=O)C3CCCCC3)C(F)(F)F.
What is the InChIKey of 1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one?
The InChIKey is QZVRWWNTPFUCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-21-14(16(17,18)19)20-23(15(21)25)12-7-9-22(10-8-12)13(24)11-5-3-2-4-6-11/h11-12H,2-10H2,1H3.
What are the key properties of 1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one?
1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one has a molecular weight of 360.37 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-(cyclohexanecarbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one is sourced from PubChem (CID 122268532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).