4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione

C20H27F2N5O2 — CID 165075942

IUPAC4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)cn2)C(=O)C1
InChIInChI=1S/C20H27F2N5O2/c21-20(22)13-23-6-5-18(20)27-9-7-26(8-10-27)14-1-4-19(24-12-14)25-16-3-2-15(28)11-17(16)29/h1,4,12,16,18,23H,2-3,5-11,13H2,(H,24,25)
InChIKeyVOBYYFFYHBXYIR-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.30
Rot. Bonds4

About 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione

4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione (PubChem CID 165075942) has the molecular formula C20H27F2N5O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione
PubChem CID165075942
Molecular FormulaC20H27F2N5O2
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)cn2)C(=O)C1
InChIInChI=1S/C20H27F2N5O2/c21-20(22)13-23-6-5-18(20)27-9-7-26(8-10-27)14-1-4-19(24-12-14)25-16-3-2-15(28)11-17(16)29/h1,4,12,16,18,23H,2-3,5-11,13H2,(H,24,25)
InChIKeyVOBYYFFYHBXYIR-UHFFFAOYSA-N
XLogP1.30
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione?
The IUPAC name of 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione (CID 165075942) is 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione?
The canonical SMILES for 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione is O=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)cn2)C(=O)C1.
What is the InChIKey of 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione?
The InChIKey is VOBYYFFYHBXYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O2/c21-20(22)13-23-6-5-18(20)27-9-7-26(8-10-27)14-1-4-19(24-12-14)25-16-3-2-15(28)11-17(16)29/h1,4,12,16,18,23H,2-3,5-11,13H2,(H,24,25).
What are the key properties of 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione?
4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione has a molecular weight of 407.47 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]amino]cyclohexane-1,3-dione is sourced from PubChem (CID 165075942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).