1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C20H25F2N3O — CID 56879396

IUPAC1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C20H25F2N3O/c21-18-6-2-7-19(22)17(18)10-9-15-5-3-11-25(14-15)20(26)8-1-4-16-12-23-24-13-16/h2,6-7,12-13,15H,1,3-5,8-11,14H2,(H,23,24)
InChIKeyBPEGNPNWIXLPRH-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.88
Rot. Bonds7

About 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 56879396) has the molecular formula C20H25F2N3O and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID56879396
Molecular FormulaC20H25F2N3O
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C20H25F2N3O/c21-18-6-2-7-19(22)17(18)10-9-15-5-3-11-25(14-15)20(26)8-1-4-16-12-23-24-13-16/h2,6-7,12-13,15H,1,3-5,8-11,14H2,(H,23,24)
InChIKeyBPEGNPNWIXLPRH-UHFFFAOYSA-N
XLogP3.88
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 56879396) is 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1CCCC(CCc2c(F)cccc2F)C1.
What is the InChIKey of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is BPEGNPNWIXLPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O/c21-18-6-2-7-19(22)17(18)10-9-15-5-3-11-25(14-15)20(26)8-1-4-16-12-23-24-13-16/h2,6-7,12-13,15H,1,3-5,8-11,14H2,(H,23,24).
What are the key properties of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 361.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 56879396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).