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

C22H24F3N5O2 — CID 110233574

IUPAC[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)N3CCC(c4onc5c4CC(C)CC5)CC3)cc2n1
InChIInChI=1S/C22H24F3N5O2/c1-12-3-4-16-15(9-12)20(32-28-16)14-5-7-29(8-6-14)21(31)17-11-19-26-13(2)10-18(22(23,24)25)30(19)27-17/h10-12,14H,3-9H2,1-2H3
InChIKeyLHKJYGXTGZFNPK-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.19
Rot. Bonds2

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

[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 110233574) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is [4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID110233574
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)N3CCC(c4onc5c4CC(C)CC5)CC3)cc2n1
InChIInChI=1S/C22H24F3N5O2/c1-12-3-4-16-15(9-12)20(32-28-16)14-5-7-29(8-6-14)21(31)17-11-19-26-13(2)10-18(22(23,24)25)30(19)27-17/h10-12,14H,3-9H2,1-2H3
InChIKeyLHKJYGXTGZFNPK-UHFFFAOYSA-N
XLogP4.19
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 110233574) is [4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1cc(C(F)(F)F)n2nc(C(=O)N3CCC(c4onc5c4CC(C)CC5)CC3)cc2n1.
What is the InChIKey of [4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is LHKJYGXTGZFNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-12-3-4-16-15(9-12)20(32-28-16)14-5-7-29(8-6-14)21(31)17-11-19-26-13(2)10-18(22(23,24)25)30(19)27-17/h10-12,14H,3-9H2,1-2H3.
What are the key properties of [4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 447.46 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 110233574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).