3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one

C18H30FN3O — CID 155207530

IUPAC3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)CF)CC2)c1
InChIInChI=1S/C18H30FN3O/c1-14(2)10-15-11-20-22(12-15)18(5)6-8-21(9-7-18)16(23)17(3,4)13-19/h11-12,14H,6-10,13H2,1-5H3
InChIKeyOWPOSLUKNFFETB-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.41
Rot. Bonds5

About 3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one

3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 155207530) has the molecular formula C18H30FN3O and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
PubChem CID155207530
Molecular FormulaC18H30FN3O
Molecular Weight323.46 g/mol
Exact Mass323.24
IUPAC Name3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)CF)CC2)c1
InChIInChI=1S/C18H30FN3O/c1-14(2)10-15-11-20-22(12-15)18(5)6-8-21(9-7-18)16(23)17(3,4)13-19/h11-12,14H,6-10,13H2,1-5H3
InChIKeyOWPOSLUKNFFETB-UHFFFAOYSA-N
XLogP3.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one (CID 155207530) is 3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one is CC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)CF)CC2)c1.
What is the InChIKey of 3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is OWPOSLUKNFFETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O/c1-14(2)10-15-11-20-22(12-15)18(5)6-8-21(9-7-18)16(23)17(3,4)13-19/h11-12,14H,6-10,13H2,1-5H3.
What are the key properties of 3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 323.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 155207530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).