[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone

C16H21F3N4O2 — CID 91817842

IUPAC[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1nc(N2CCN(C(=O)C3CCOCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O2/c1-11-20-13(16(17,18)19)10-14(21-11)22-4-6-23(7-5-22)15(24)12-2-8-25-9-3-12/h10,12H,2-9H2,1H3
InChIKeyAJXLKHBCQARTCP-UHFFFAOYSA-N
MW358.36 g/mol
LogP1.88
Rot. Bonds2

About [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone

[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 91817842) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone
PubChem CID91817842
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1nc(N2CCN(C(=O)C3CCOCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O2/c1-11-20-13(16(17,18)19)10-14(21-11)22-4-6-23(7-5-22)15(24)12-2-8-25-9-3-12/h10,12H,2-9H2,1H3
InChIKeyAJXLKHBCQARTCP-UHFFFAOYSA-N
XLogP1.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone (CID 91817842) is [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone is Cc1nc(N2CCN(C(=O)C3CCOCC3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is AJXLKHBCQARTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-11-20-13(16(17,18)19)10-14(21-11)22-4-6-23(7-5-22)15(24)12-2-8-25-9-3-12/h10,12H,2-9H2,1H3.
What are the key properties of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?
[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 358.36 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 91817842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).