2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C19H22F3N5O — CID 133310194

IUPAC2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)CC1
InChIInChI=1S/C19H22F3N5O/c1-18(2,3)17(28)27-10-8-26(9-11-27)15-12-14(19(20,21)22)24-16(25-15)13-4-6-23-7-5-13/h4-7,12H,8-11H2,1-3H3
InChIKeyTWYAEABNIJBZNX-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.25
Rot. Bonds2

About 2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 133310194) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID133310194
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)CC1
InChIInChI=1S/C19H22F3N5O/c1-18(2,3)17(28)27-10-8-26(9-11-27)15-12-14(19(20,21)22)24-16(25-15)13-4-6-23-7-5-13/h4-7,12H,8-11H2,1-3H3
InChIKeyTWYAEABNIJBZNX-UHFFFAOYSA-N
XLogP3.25
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 133310194) is 2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is TWYAEABNIJBZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-18(2,3)17(28)27-10-8-26(9-11-27)15-12-14(19(20,21)22)24-16(25-15)13-4-6-23-7-5-13/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 393.41 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 133310194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).