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

C21H24F2N6O2 — CID 110233580

IUPAC[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(F)F)n2nc(C(=O)N3CCC(c4onc5c4CC(C)CC5)CC3)nc2n1
InChIInChI=1S/C21H24F2N6O2/c1-11-3-4-15-14(9-11)17(31-27-15)13-5-7-28(8-6-13)20(30)19-25-21-24-12(2)10-16(18(22)23)29(21)26-19/h10-11,13,18H,3-9H2,1-2H3
InChIKeyFIFDZQDHWBZCRC-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.50
Rot. Bonds3

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

[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone (PubChem CID 110233580) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone
PubChem CID110233580
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(F)F)n2nc(C(=O)N3CCC(c4onc5c4CC(C)CC5)CC3)nc2n1
InChIInChI=1S/C21H24F2N6O2/c1-11-3-4-15-14(9-11)17(31-27-15)13-5-7-28(8-6-13)20(30)19-25-21-24-12(2)10-16(18(22)23)29(21)26-19/h10-11,13,18H,3-9H2,1-2H3
InChIKeyFIFDZQDHWBZCRC-UHFFFAOYSA-N
XLogP3.50
TPSA89.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone (CID 110233580) is [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone is Cc1cc(C(F)F)n2nc(C(=O)N3CCC(c4onc5c4CC(C)CC5)CC3)nc2n1.
What is the InChIKey of [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is FIFDZQDHWBZCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-11-3-4-15-14(9-11)17(31-27-15)13-5-7-28(8-6-13)20(30)19-25-21-24-12(2)10-16(18(22)23)29(21)26-19/h10-11,13,18H,3-9H2,1-2H3.
What are the key properties of [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone?
[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 430.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110233580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).