[1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate

C18H30F3NO3 — CID 89457851

IUPAC[1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCN(C(=O)CC(C)(CC)C(F)(F)F)CC1
InChIInChI=1S/C18H30F3NO3/c1-6-16(3,4)15(24)25-13-8-10-22(11-9-13)14(23)12-17(5,7-2)18(19,20)21/h13H,6-12H2,1-5H3
InChIKeyYWKLNTSPUGQDHR-UHFFFAOYSA-N
MW365.44 g/mol
LogP4.33
Rot. Bonds6

About [1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate

[1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate (PubChem CID 89457851) has the molecular formula C18H30F3NO3 and a molecular weight of 365.44 g/mol. Its IUPAC name is [1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate
PubChem CID89457851
Molecular FormulaC18H30F3NO3
Molecular Weight365.44 g/mol
Exact Mass365.22
IUPAC Name[1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCN(C(=O)CC(C)(CC)C(F)(F)F)CC1
InChIInChI=1S/C18H30F3NO3/c1-6-16(3,4)15(24)25-13-8-10-22(11-9-13)14(23)12-17(5,7-2)18(19,20)21/h13H,6-12H2,1-5H3
InChIKeyYWKLNTSPUGQDHR-UHFFFAOYSA-N
XLogP4.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate (CID 89457851) is [1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCN(C(=O)CC(C)(CC)C(F)(F)F)CC1.
What is the InChIKey of [1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate?
The InChIKey is YWKLNTSPUGQDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3NO3/c1-6-16(3,4)15(24)25-13-8-10-22(11-9-13)14(23)12-17(5,7-2)18(19,20)21/h13H,6-12H2,1-5H3.
What are the key properties of [1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate?
[1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate has a molecular weight of 365.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89457851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).