[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone

C20H21F2N5O2 — CID 118471026

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)c1
InChIInChI=1S/C20H21F2N5O2/c1-3-29-16-6-4-5-14(8-16)18(28)26-10-15(9-20(21,22)11-26)17-7-13(2)25-19-23-12-24-27(17)19/h4-8,12,15H,3,9-11H2,1-2H3
InChIKeyUZQQRANAUOEWHQ-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.10
Rot. Bonds4

About [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone (PubChem CID 118471026) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone
PubChem CID118471026
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)c1
InChIInChI=1S/C20H21F2N5O2/c1-3-29-16-6-4-5-14(8-16)18(28)26-10-15(9-20(21,22)11-26)17-7-13(2)25-19-23-12-24-27(17)19/h4-8,12,15H,3,9-11H2,1-2H3
InChIKeyUZQQRANAUOEWHQ-UHFFFAOYSA-N
XLogP3.10
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone?
The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone (CID 118471026) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone.
What is the SMILES notation for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone?
The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone is CCOc1cccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)c1.
What is the InChIKey of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone?
The InChIKey is UZQQRANAUOEWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-3-29-16-6-4-5-14(8-16)18(28)26-10-15(9-20(21,22)11-26)17-7-13(2)25-19-23-12-24-27(17)19/h4-8,12,15H,3,9-11H2,1-2H3.
What are the key properties of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone has a molecular weight of 401.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3-ethoxyphenyl)methanone is sourced from PubChem (CID 118471026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).