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

C22H30F3N3O2 — CID 56920439

IUPAC2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C22H30F3N3O2/c1-21(2,3)20(30)28-9-5-6-16(15-28)19(29)27-12-10-26(11-13-27)18-8-4-7-17(14-18)22(23,24)25/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3
InChIKeyWRFZHIAKGWBWOQ-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.64
Rot. Bonds2

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

2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one (PubChem CID 56920439) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
PubChem CID56920439
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C22H30F3N3O2/c1-21(2,3)20(30)28-9-5-6-16(15-28)19(29)27-12-10-26(11-13-27)18-8-4-7-17(14-18)22(23,24)25/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3
InChIKeyWRFZHIAKGWBWOQ-UHFFFAOYSA-N
XLogP3.64
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one (CID 56920439) is 2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one?
The InChIKey is WRFZHIAKGWBWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O2/c1-21(2,3)20(30)28-9-5-6-16(15-28)19(29)27-12-10-26(11-13-27)18-8-4-7-17(14-18)22(23,24)25/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one has a molecular weight of 425.50 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56920439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).