2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one

C16H27F3N2O — CID 126750478

IUPAC2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(N2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C16H27F3N2O/c1-15(2,3)14(22)20-9-6-13(7-10-20)21-8-4-5-12(11-21)16(17,18)19/h12-13H,4-11H2,1-3H3
InChIKeyMBQFZWCRQFNUTI-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.30
Rot. Bonds1

About 2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 126750478) has the molecular formula C16H27F3N2O and a molecular weight of 320.40 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID126750478
Molecular FormulaC16H27F3N2O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Name2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(N2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C16H27F3N2O/c1-15(2,3)14(22)20-9-6-13(7-10-20)21-8-4-5-12(11-21)16(17,18)19/h12-13H,4-11H2,1-3H3
InChIKeyMBQFZWCRQFNUTI-UHFFFAOYSA-N
XLogP3.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one (CID 126750478) is 2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCC(N2CCCC(C(F)(F)F)C2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is MBQFZWCRQFNUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O/c1-15(2,3)14(22)20-9-6-13(7-10-20)21-8-4-5-12(11-21)16(17,18)19/h12-13H,4-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 320.40 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 126750478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).