[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C18H20F3N5O2 — CID 91817843

IUPAC[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1nc(N2CCN(C(=O)c3noc4c3CCCC4)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N5O2/c1-11-22-14(18(19,20)21)10-15(23-11)25-6-8-26(9-7-25)17(27)16-12-4-2-3-5-13(12)28-24-16/h10H,2-9H2,1H3
InChIKeyQHALCFPEZZDFHC-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.63
Rot. Bonds2

About [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 91817843) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID91817843
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1nc(N2CCN(C(=O)c3noc4c3CCCC4)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N5O2/c1-11-22-14(18(19,20)21)10-15(23-11)25-6-8-26(9-7-25)17(27)16-12-4-2-3-5-13(12)28-24-16/h10H,2-9H2,1H3
InChIKeyQHALCFPEZZDFHC-UHFFFAOYSA-N
XLogP2.63
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 91817843) is [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Cc1nc(N2CCN(C(=O)c3noc4c3CCCC4)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is QHALCFPEZZDFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-11-22-14(18(19,20)21)10-15(23-11)25-6-8-26(9-7-25)17(27)16-12-4-2-3-5-13(12)28-24-16/h10H,2-9H2,1H3.
What are the key properties of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 395.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 91817843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).