[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone

C22H30F2N4O — CID 86949308

IUPAC[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
SMILESCCCCN(C)CC1CCN(C(=O)c2cn(C)nc2-c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H30F2N4O/c1-4-5-10-26(2)14-16-8-11-28(12-9-16)22(29)19-15-27(3)25-21(19)18-7-6-17(23)13-20(18)24/h6-7,13,15-16H,4-5,8-12,14H2,1-3H3
InChIKeyRSLXQAVOZAABDR-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.95
Rot. Bonds7

About [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone

[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 86949308) has the molecular formula C22H30F2N4O and a molecular weight of 404.51 g/mol. Its IUPAC name is [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
PubChem CID86949308
Molecular FormulaC22H30F2N4O
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
SMILESCCCCN(C)CC1CCN(C(=O)c2cn(C)nc2-c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H30F2N4O/c1-4-5-10-26(2)14-16-8-11-28(12-9-16)22(29)19-15-27(3)25-21(19)18-7-6-17(23)13-20(18)24/h6-7,13,15-16H,4-5,8-12,14H2,1-3H3
InChIKeyRSLXQAVOZAABDR-UHFFFAOYSA-N
XLogP3.95
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone (CID 86949308) is [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone is CCCCN(C)CC1CCN(C(=O)c2cn(C)nc2-c2ccc(F)cc2F)CC1.
What is the InChIKey of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is RSLXQAVOZAABDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O/c1-4-5-10-26(2)14-16-8-11-28(12-9-16)22(29)19-15-27(3)25-21(19)18-7-6-17(23)13-20(18)24/h6-7,13,15-16H,4-5,8-12,14H2,1-3H3.
What are the key properties of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 404.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 86949308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).