2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

C21H22F3N5O3 — CID 46954986

IUPAC2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1
InChIInChI=1S/C21H22F3N5O3/c1-13(32-17-6-4-3-5-16(17)31-2)19(30)28-9-7-14(8-10-28)15-11-18(21(22,23)24)29-20(27-15)25-12-26-29/h3-6,11-14H,7-10H2,1-2H3
InChIKeyDUWBTNDNMCUBON-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.33
Rot. Bonds5

About 2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 46954986) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
PubChem CID46954986
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1
InChIInChI=1S/C21H22F3N5O3/c1-13(32-17-6-4-3-5-16(17)31-2)19(30)28-9-7-14(8-10-28)15-11-18(21(22,23)24)29-20(27-15)25-12-26-29/h3-6,11-14H,7-10H2,1-2H3
InChIKeyDUWBTNDNMCUBON-UHFFFAOYSA-N
XLogP3.33
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 118471026
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CID 118472438
CID 118472438
CID 3227349
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CID 118470997
CID 118470997
CID 118470961
CID 118470961
CID 118471082
CID 118471082
CID 118471329
CID 118471329
CID 118472512
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CID 118472569
CID 118472569

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (CID 46954986) is 2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is COc1ccccc1OC(C)C(=O)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1.
What is the InChIKey of 2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is DUWBTNDNMCUBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-13(32-17-6-4-3-5-16(17)31-2)19(30)28-9-7-14(8-10-28)15-11-18(21(22,23)24)29-20(27-15)25-12-26-29/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of 2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 449.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46954986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).