2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone

C16H19F2N5O2 — CID 166205774

IUPAC2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone
SMILESCc1cccnc1C(F)(F)C(=O)N1CCCC(n2cc(CO)nn2)C1
InChIInChI=1S/C16H19F2N5O2/c1-11-4-2-6-19-14(11)16(17,18)15(25)22-7-3-5-13(9-22)23-8-12(10-24)20-21-23/h2,4,6,8,13,24H,3,5,7,9-10H2,1H3
InChIKeyKBNWXKJLHKMZRN-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.43
Rot. Bonds4

About 2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone

2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone (PubChem CID 166205774) has the molecular formula C16H19F2N5O2 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone
PubChem CID166205774
Molecular FormulaC16H19F2N5O2
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone
SMILESCc1cccnc1C(F)(F)C(=O)N1CCCC(n2cc(CO)nn2)C1
InChIInChI=1S/C16H19F2N5O2/c1-11-4-2-6-19-14(11)16(17,18)15(25)22-7-3-5-13(9-22)23-8-12(10-24)20-21-23/h2,4,6,8,13,24H,3,5,7,9-10H2,1H3
InChIKeyKBNWXKJLHKMZRN-UHFFFAOYSA-N
XLogP1.43
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone?
The IUPAC name of 2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone (CID 166205774) is 2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone is Cc1cccnc1C(F)(F)C(=O)N1CCCC(n2cc(CO)nn2)C1.
What is the InChIKey of 2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone?
The InChIKey is KBNWXKJLHKMZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2/c1-11-4-2-6-19-14(11)16(17,18)15(25)22-7-3-5-13(9-22)23-8-12(10-24)20-21-23/h2,4,6,8,13,24H,3,5,7,9-10H2,1H3.
What are the key properties of 2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone?
2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone has a molecular weight of 351.36 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 166205774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).