2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone

C20H31F2N5O — CID 138057157

IUPAC2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CC1CCC(F)(F)CC1)N1CCCC(c2cc(N3CCNCC3)n[nH]2)C1
InChIInChI=1S/C20H31F2N5O/c21-20(22)5-3-15(4-6-20)12-19(28)27-9-1-2-16(14-27)17-13-18(25-24-17)26-10-7-23-8-11-26/h13,15-16,23H,1-12,14H2,(H,24,25)
InChIKeyYAWZNAPBAGIWNX-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.74
Rot. Bonds4

About 2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone

2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 138057157) has the molecular formula C20H31F2N5O and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
PubChem CID138057157
Molecular FormulaC20H31F2N5O
Molecular Weight395.50 g/mol
Exact Mass395.25
IUPAC Name2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CC1CCC(F)(F)CC1)N1CCCC(c2cc(N3CCNCC3)n[nH]2)C1
InChIInChI=1S/C20H31F2N5O/c21-20(22)5-3-15(4-6-20)12-19(28)27-9-1-2-16(14-27)17-13-18(25-24-17)26-10-7-23-8-11-26/h13,15-16,23H,1-12,14H2,(H,24,25)
InChIKeyYAWZNAPBAGIWNX-UHFFFAOYSA-N
XLogP2.74
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone (CID 138057157) is 2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone is O=C(CC1CCC(F)(F)CC1)N1CCCC(c2cc(N3CCNCC3)n[nH]2)C1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is YAWZNAPBAGIWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N5O/c21-20(22)5-3-15(4-6-20)12-19(28)27-9-1-2-16(14-27)17-13-18(25-24-17)26-10-7-23-8-11-26/h13,15-16,23H,1-12,14H2,(H,24,25).
What are the key properties of 2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 395.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-1-[3-(3-piperazin-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 138057157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).