3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C14H20F2N4O2 — CID 137182033

IUPAC3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(C1CCC(F)(F)CC1)N1CCCC(c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C14H20F2N4O2/c15-14(16)5-3-9(4-6-14)12(21)20-7-1-2-10(8-20)11-17-13(22)19-18-11/h9-10H,1-8H2,(H2,17,18,19,22)
InChIKeyMOGIHRIIRVCBLK-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.63
Rot. Bonds2

About 3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137182033) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137182033
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(C1CCC(F)(F)CC1)N1CCCC(c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C14H20F2N4O2/c15-14(16)5-3-9(4-6-14)12(21)20-7-1-2-10(8-20)11-17-13(22)19-18-11/h9-10H,1-8H2,(H2,17,18,19,22)
InChIKeyMOGIHRIIRVCBLK-UHFFFAOYSA-N
XLogP1.63
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137182033) is 3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(C1CCC(F)(F)CC1)N1CCCC(c2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of 3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MOGIHRIIRVCBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2/c15-14(16)5-3-9(4-6-14)12(21)20-7-1-2-10(8-20)11-17-13(22)19-18-11/h9-10H,1-8H2,(H2,17,18,19,22).
What are the key properties of 3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 314.34 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137182033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).