2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one

C22H26F3N3O — CID 56675904

IUPAC2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H26F3N3O/c1-21(2,3)20(29)28-13-11-27(12-14-28)19(17-5-4-10-26-15-17)16-6-8-18(9-7-16)22(23,24)25/h4-10,15,19H,11-14H2,1-3H3
InChIKeyPOOVZUQLHIJQQQ-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.38
Rot. Bonds3

About 2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 56675904) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID56675904
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H26F3N3O/c1-21(2,3)20(29)28-13-11-27(12-14-28)19(17-5-4-10-26-15-17)16-6-8-18(9-7-16)22(23,24)25/h4-10,15,19H,11-14H2,1-3H3
InChIKeyPOOVZUQLHIJQQQ-UHFFFAOYSA-N
XLogP4.38
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.38
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-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (CID 56675904) is 2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is POOVZUQLHIJQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-21(2,3)20(29)28-13-11-27(12-14-28)19(17-5-4-10-26-15-17)16-6-8-18(9-7-16)22(23,24)25/h4-10,15,19H,11-14H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 405.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56675904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).