(4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone

C17H21F2N7O — CID 90600572

IUPAC(4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCC(F)(F)CC1
InChIInChI=1S/C17H21F2N7O/c18-17(19)3-7-25(8-4-17)16(27)13-1-5-24(6-2-13)14-9-15(22-11-21-14)26-12-20-10-23-26/h9-13H,1-8H2
InChIKeyLRNUSXIESKUHEG-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.53
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 90600572) has the molecular formula C17H21F2N7O and a molecular weight of 377.40 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
PubChem CID90600572
Molecular FormulaC17H21F2N7O
Molecular Weight377.40 g/mol
Exact Mass377.18
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCC(F)(F)CC1
InChIInChI=1S/C17H21F2N7O/c18-17(19)3-7-25(8-4-17)16(27)13-1-5-24(6-2-13)14-9-15(22-11-21-14)26-12-20-10-23-26/h9-13H,1-8H2
InChIKeyLRNUSXIESKUHEG-UHFFFAOYSA-N
XLogP1.53
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (CID 90600572) is (4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is O=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The InChIKey is LRNUSXIESKUHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N7O/c18-17(19)3-7-25(8-4-17)16(27)13-1-5-24(6-2-13)14-9-15(22-11-21-14)26-12-20-10-23-26/h9-13H,1-8H2.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 377.40 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 90600572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).