6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one

C22H20F3N5O2 — CID 110245284

IUPAC6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one
SMILESCc1ccc2occ(CN3CCCC(c4cc(C(F)(F)F)n5ncnc5n4)C3)c(=O)c2c1
InChIInChI=1S/C22H20F3N5O2/c1-13-4-5-18-16(7-13)20(31)15(11-32-18)10-29-6-2-3-14(9-29)17-8-19(22(23,24)25)30-21(28-17)26-12-27-30/h4-5,7-8,11-12,14H,2-3,6,9-10H2,1H3
InChIKeyKDHGQSMACYNYCC-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.94
Rot. Bonds3

About 6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one

6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one (PubChem CID 110245284) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one
PubChem CID110245284
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one
SMILESCc1ccc2occ(CN3CCCC(c4cc(C(F)(F)F)n5ncnc5n4)C3)c(=O)c2c1
InChIInChI=1S/C22H20F3N5O2/c1-13-4-5-18-16(7-13)20(31)15(11-32-18)10-29-6-2-3-14(9-29)17-8-19(22(23,24)25)30-21(28-17)26-12-27-30/h4-5,7-8,11-12,14H,2-3,6,9-10H2,1H3
InChIKeyKDHGQSMACYNYCC-UHFFFAOYSA-N
XLogP3.94
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
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US11583532, Example 15.1
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6-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-4H-chromen-4-one
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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one (CID 110245284) is 6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one is Cc1ccc2occ(CN3CCCC(c4cc(C(F)(F)F)n5ncnc5n4)C3)c(=O)c2c1.
What is the InChIKey of 6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one?
The InChIKey is KDHGQSMACYNYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13-4-5-18-16(7-13)20(31)15(11-32-18)10-29-6-2-3-14(9-29)17-8-19(22(23,24)25)30-21(28-17)26-12-27-30/h4-5,7-8,11-12,14H,2-3,6,9-10H2,1H3.
What are the key properties of 6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one?
6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one has a molecular weight of 443.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 110245284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).