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

C20H21F2N5O3 — CID 118471308

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1OC
InChIInChI=1S/C20H21F2N5O3/c1-12-6-15(27-19(25-12)23-11-24-27)14-8-20(21,22)10-26(9-14)18(28)13-4-5-16(29-2)17(7-13)30-3/h4-7,11,14H,8-10H2,1-3H3
InChIKeySWAXDAWIRKJYPW-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.71
Rot. Bonds4

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

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 118471308) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 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]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID118471308
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1OC
InChIInChI=1S/C20H21F2N5O3/c1-12-6-15(27-19(25-12)23-11-24-27)14-8-20(21,22)10-26(9-14)18(28)13-4-5-16(29-2)17(7-13)30-3/h4-7,11,14H,8-10H2,1-3H3
InChIKeySWAXDAWIRKJYPW-UHFFFAOYSA-N
XLogP2.71
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 118471308) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dimethoxyphenyl)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]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1OC.
What is the InChIKey of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is SWAXDAWIRKJYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c1-12-6-15(27-19(25-12)23-11-24-27)14-8-20(21,22)10-26(9-14)18(28)13-4-5-16(29-2)17(7-13)30-3/h4-7,11,14H,8-10H2,1-3H3.
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]-(3,4-dimethoxyphenyl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 417.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 118471308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).